W. G. Adams and R. E. Day, The action of light on selenium, Proceedings of the Royal Society of London, 1876.

S. Ahn, S. Jung, J. Gwak, and A. Cho, Determination of band gap energy E g of Cu 2 ZnSnSe 4 thin films: On the discrepancies of reported band gap values, Applied Physics Letters, vol.97971, issue.23, p.100, 2010.

E. Anglada, J. M. Soler, J. Junquera, and E. Artacho, Systematic generation of finite-range atomic basis sets for linear-scaling calculations, Physical Review B, vol.30, issue.20, 2002.
DOI : 10.1073/pnas.30.9.244

M. D. Archer and R. Hill, Clean Electricity from Photovoltaics, volume 1 of Series on Photoconversion of Solar Energy, pp.597322-597331, 2001.

F. Aryasetiawan and O. Gunnarsson, The GW method, Rep. Prog. Phys, vol.6161, issue.2373, pp.34-4885, 1998.

W. G. Aulbur, L. Jönsson, and J. W. Wilkins, Quasiparticle Calculations in Solids, volume 54 of Solid State Physics, pp.81-194760248, 1999.

G. S. Babu, Y. K. Kumar, P. U. Bhaskar, and S. R. Vanjari, Effect of Cu/(Zn+Sn) ratio on the properties of co-evaporated Cu 2 ZnSnSe 4 thin films, Solar Energy Materials and Solar Cells, vol.94, issue.221, p.72, 2010.

G. S. Babu, Y. K. Kumar, Y. B. Reddy, and V. S. Raja, Growth and characterization of Cu 2 SnSe 3 thin films, Materials Chemistry and Physics, vol.9623, p.101, 2006.

S. Bag, O. Gunawan, T. Gokmen, and Y. Zhu, Low band gap liquidprocessed CZTSe solar cell with 10.1% efficiency, Energy Environ. Sci, 2012.

A. Baldereschi, Mean-Value Point in the Brillouin Zone, Physical Review B, vol.116, issue.12, 1973.
DOI : 10.1103/PhysRev.116.880

D. A. Barkhouse, O. Gunawan, T. Gokmen, and T. K. Todorov, Device characteristics of a 10, 1% hydrazine-processed Cu 2 ZnSn(Se,S) 4 solar cell. Progress in Photovoltaics: Research and Applications, 2012.

D. Bätzner, A. Romeo, M. Terheggen, and M. Döbeli, Stability aspects in CdTe/CdS solar cells. Thin Solid Films, Proceedings of Symposium D on Thin Film and Nano-Structured Materials for PhotovoltaicsMRS 2003 Spring Conference, pp.451-452, 2004.

A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.28, issue.6, 1988.
DOI : 10.1103/PhysRevB.28.1809

A. D. Becke, Density???functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, vol.98, issue.7, pp.98-139, 1993.
DOI : 10.1063/1.460205

R. Bibliographiques-becquerel and E. , Recherches sur les effets de la radiation chimique de la lumiere solaire, au moyen des courants electriques. Comptes Rendus des séances de l, Académie des Sciences, vol.9, issue.7, pp.6-2968, 1839.

M. Born and K. Huang, Dynamical Theory of Crystal Lattices, American Journal of Physics, vol.23, issue.7, p.34, 1954.
DOI : 10.1119/1.1934059

M. Born and J. Oppenheimer, Zur Quantentheorie der Molekeln, 457. URL http, p.34, 1927.
DOI : 10.1002/andp.19273892002

URL : http://onlinelibrary.wiley.com/doi/10.1002/andp.19273892002/pdf

S. Botti, D. Kammerlander, and M. A. Marques, Accurate band structures of Cu 2 ZnSn(S,Se) 4 from many-body methods, Progress in Photovoltaics: Research and Applications 98, pp.65-67, 2011.

S. Botti, A. Schindlmayr, R. Sole, and L. Reining, Time-dependent density-functional theory for extended systems, Reports on Progress in Physics, vol.70, issue.3, pp.34-4885, 2007.
DOI : 10.1088/0034-4885/70/3/R02

URL : https://hal.archives-ouvertes.fr/hal-00438360

D. R. Bowler and T. Miyazaki, \mathcal{O}(N) methods in electronic structure calculations, Reports on Progress in Physics, vol.75, issue.3, 2012.
DOI : 10.1088/0034-4885/75/3/036503

G. Brammertz, M. Buffiere, Y. Mols, and M. Meuris, CZTSe thin-film solar cells results, EE Times. URL, 2012.

E. N. Brothers, A. F. Izmaylov, J. O. Normand, and V. Barone, Accurate solid-state band gaps via screened hybrid electronic structure calculations, The Journal of Chemical Physics, vol.129, issue.1, p.63, 2008.
DOI : 10.1063/1.1798991

E. G. Brovman and Y. Kagan, Phonon spectrum of metals, Soviet Physics JETP -USSR J.Exptl.Theoret.Phys. (U.S.S.R.), vol.25, issue.52, pp.557-574, 1967.

F. Bruneval, N. Vast, and L. Reining, Effect of self-consistency on quasiparticles in solids, Physical Review B, vol.11, issue.4, 2006.
DOI : 10.1103/PhysRevLett.51.1884

URL : https://hal.archives-ouvertes.fr/hal-00104507

D. Chadi and M. L. Cohen, Special Points in the Brillouin Zone, Physical Review B, vol.6, issue.12, 1973.
DOI : 10.1088/0022-3719/6/9/015

D. M. Chapin, C. S. Fuller, and G. L. Pearson, A new silicon p-n junction photocell for converting solar radiation into electrical power, Journal of Applied Physics, vol.25256761, issue.676 8, 1954.

S. Chen, X. G. Gong, A. Walsh, and S. Wei, Crystal and electronic band structure of Cu 2 ZnSnX 4 (X = S and Se) photovoltaic absorbers: Firstprinciples insights, Applied Physics Letters, vol.94, issue.70, pp.65-66, 2009.

S. Chen, X. G. Gong, A. Walsh, and S. Wei, Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation crosssubstitution of II-VI and I-III-VI 2 compounds, Phys. Rev. B, vol.79, issue.16, p.68, 2009.

S. Chen, X. Gong, A. Walsh, and S. Wei, Structural, electronic and defect properties of Cu 2 ZnSn(S,Se) 4 alloys, MRS Proceedings 1370(9240929), mrss11. URL http, 2011.

S. Chen, A. Walsh, X. Gong, and S. Wei, Classification of lattice defects in the kesterite Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 earth-abundant solar cell absorbers, Advanced Materials, vol.25, issue.11, 2013.

S. Chen, A. Walsh, Y. Luo, and J. Yang, Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu 2 ZnSnS 4, Phys. Rev. B, vol.81, issue.146, pp.66-140, 2010.

S. Chen, A. Walsh, Y. Luo, and J. Yang, Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors, Physical Review B, vol.23, issue.19, 2010.
DOI : 10.1103/PhysRevB.75.205209

G. V. Chester, The theory of the interaction of electrons with lattice vibrations in metals, Advances in Physics, vol.59, issue.40, 1961.
DOI : 10.1017/S0305004100030784

K. L. Chopra and S. Das, Thin Film Solar Cells, p.24, 1983.
DOI : 10.1007/978-1-4899-0418-8

R. Bibliographiques-chopra, K. L. , P. D. Paulson, and V. Dutta, Thin-film solar cells: an overview, Progress in Photovoltaics: Research and Applications, 2004.

N. E. Christensen, Electronic structure of GaAs under strain, Physical Review B, vol.32, issue.10, p.20, 1984.
DOI : 10.1107/S0567739475000162

F. Corà, M. Alfredsson, G. Mallia, and D. S. Middlemiss, The Performance of Hybrid Density Functionals in Solid State Chemistry, Principles and Applications of Density Functional Theory in Inorganic Chemistry II, pp.171-232, 2004.
DOI : 10.1007/b97944

M. Cotfas and D. Mihaela, Photovaltaic energy European Pupils Magazine (1), 12, 2012.

P. J. Cousins, D. D. Smith, L. Hsin-chiao, and J. Manning, Generation 3: Improved performance at lower cost, 2010 35th IEEE Photovoltaic Specialists Conference, pp.275-000278, 2010.
DOI : 10.1109/PVSC.2010.5615850

D. Corso, A. , A. Pasquarello, A. Baldereschi, and R. Car, Generalizedgradient approximations to density-functional theory: A comparative study for atoms and solids, Phys. Rev. B, vol.53, 1180.

G. E. Delgado, A. J. Mora, G. Marcano, and C. Rincón, Crystal structure refinement of the semiconducting compound Cu 2 SnSe 3 from x-ray powder diffraction data, Materials Research Bulletin, vol.38, issue.116, pp.110-111, 1949.

R. Dreizler and E. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem, p.35, 1990.
DOI : 10.1007/978-3-642-86105-5

M. Ernzerhof and G. E. Scuseria, Assessment of the Perdew???Burke???Ernzerhof exchange-correlation functional, The Journal of Chemical Physics, vol.47, issue.11, p.63, 1999.
DOI : 10.1063/1.473946

S. V. Faleev, M. Van-schilfgaarde, and T. Kotani, All-electron selfconsistent GW approximation: Application to Si, MnO, and NiO, Phys. Rev, 2004.

A. Feltrin and A. Freundlich, Material considerations for terawatt level deployment of photovoltaics URL http://www. sciencedirect.com/science, MRS 2006 Symposium M: Materials, Devices and Prospects for Sustainable Energy, Spring Meeting of the European Materials Research Society, p.14, 2008.

E. Fermi, Un metodo statistico per la determinazione di alcune priorieta dell'atome. Rend, Accad. Naz. Lincei, vol.6, issue.602, p.34, 1927.

S. R. Forrest, The Limits to Organic Photovoltaic Cell Efficiency, MRS Bulletin, vol.30, issue.01, 2005.
DOI : 10.1063/1.126433

T. M. Friedlmeier, H. Dittrich, and H. Schock, Growth and characterization of Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 thin films for photovoltaic applications, of Institute of Physics Conference Series No.152 Proceedings of the 11th International Conference on Ternary and Multinary Compounds ICTMC-11 University of Salford, pp.345-348, 1997.

C. Fritts, On a new form of selenium photocell, Procedings of the American Association for the Advancement of Science, pp.33-97, 1883.

F. Gaitan and F. Nori, Density functional theory and quantum computation, Phys. Rev. B, vol.79, 2009.

P. Giannozzi, S. De-gironcoli, P. Pavone, and S. Baroni, Ab initio calculation of phonon dispersions in semiconductors, 1991.

S. Goedecker, Linear scaling electronic structure methods, Reviews of Modern Physics, vol.78, issue.4, 1085.
DOI : 10.1103/PhysRevLett.78.479

A. Goetzberger and C. Hebling, Photovoltaic materials, past, present, future, Solar Energy Materials and Solar Cells, vol.62, issue.1-2, p.16, 2000.
DOI : 10.1016/S0927-0248(99)00131-2

X. Gonze, G. Rignanese, M. Verstraete, and J. Beuken, Abstract, Zeitschrift f??r Kristallographie - Crystalline Materials, vol.51, issue.5/6, 2005.
DOI : 10.1103/PhysRevB.51.8610

M. Grätzel, Dye-sensitized solar cells, Journal of Photochemistry and Photobiology C: Photochemistry Reviews, vol.4, issue.2, p.145, 2003.
DOI : 10.1016/S1389-5567(03)00026-1

M. Green, Photovoltaics: coming of age, IEEE Conference on Photovoltaic Specialists, p.12, 1990.
DOI : 10.1109/PVSC.1990.111582

M. A. Green, Photovoltaic principles. Physica E: Low-dimensional Systems and Nanostructures, 2002.

M. A. Green, Estimates of te and in prices from direct mining of known ores, Progress in Photovoltaics: Research and Applications, 2009.
DOI : 10.1111/j.1755-6724.2007.tb00968.x

M. A. Green, K. Emery, Y. Hishikawa, and W. Warta, Solar cell efficiency tables (version 35) Progress in Photovoltaics, Research and Applications, vol.18, issue.2, 2010.

M. A. Green, K. Emery, Y. Hishikawa, and W. Warta, Solar cell efficiency tables (version 37) Progress in Photovoltaics, Research and Applications, vol.19, issue.84, 2011.

E. Gross and W. Kohn, Local density-functional theory of frequencydependent linear response, Phys. Rev. Lett, vol.57, issue.923, 1986.

M. Grossberg, J. Krustok, K. Timmo, and M. Altosaar, Radiative recombination in Cu 2 ZnSnSe 4 monograins studied by photoluminescence spectroscopy, 2489 . URL http, pp.90-91, 2009.

M. Grüning, A. Marini, and A. Rubio, Effect of spatial nonlocality on the density functional band gap, Physical Review B, vol.220, issue.16, 2006.
DOI : 10.1103/PhysRevLett.23.1160

J. Guillemoles, L. Kronik, D. Cahen, and U. Rau, Stability issues of Cu(In,Ga)Se 2 -based solar cells, The Journal of Physical Chemistry B, vol.104, issue.20, 2000.

S. Hall, S. Kissin, and J. Stewart, Stannite and kesterite -distinct minerals or components of a solid-solution. Acta Crystallographica Section A 31, pp.67-89, 1975.

S. R. Hall, J. T. Szyma´nskiszyma´nski, and J. M. Stewart, Kesterite, Cu 2 (Zn,Fe)SnS 4 , and stannite, Cu 2 (Fe,Zn)SnS 4 , structurally similar but distinct minerals, The Canadian Mineralogist, vol.16, issue.2, p.110, 1978.

J. J. Halls, C. A. Walsh, N. C. Greenham, and E. A. Marseglia, Efficient photodiodes from interpenetrating polymer networks, Nature, vol.376, issue.6540, 1995.
DOI : 10.1038/376498a0

Y. Hamakawa, Thin-Film Solar Cells: Next Generation Photovoltaics and Its Applications, 2003.
DOI : 10.1007/978-3-662-10549-8

D. R. Hamann, M. Schlüter, and C. Chiang, Norm-Conserving Pseudopotentials, Physical Review Letters, vol.42, issue.20, 1494.
DOI : 10.1103/PhysRevLett.42.662

W. Hanke, Dielectric theory of elementary excitations in crystals Advances in, Physics, vol.27, issue.287, 1978.

L. Hedin, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, Physical Review, vol.121, issue.3A, 1965.
DOI : 10.1103/PhysRev.121.950

F. Hergert and R. Hock, Predicted formation reactions for the solid-state syntheses of the semiconductor materials Cu 2 SnX 3 and Cu 2 ZnSnX 4 (X = S, Se) starting from binary chalcogenides, Thin Solid Films, vol.515, issue.5953 102, 2007.

J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, The Journal of Chemical Physics, vol.118, issue.18, p.63, 2003.
DOI : 10.1063/1.477422

J. Heyd, G. E. Scuseria, and M. Ernzerhof, Erratum Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. The Journal of Chemical Physics, vol.118, issue.12421, 2003.

H. Oo, W. M. , J. L. Johnson, A. Bhatia, and E. A. Lund, Grain size and texture of Cu 2 ZnSnS 4 thin films synthesized by cosputtering binary sulfides and annealing effects of processing conditions and sodium, Journal of Electronic Materials, vol.40, issue.11, 2011.

P. Hohenberg and W. Kohn, Inhomogeneous Electron Gas, Physical Review, vol.80, issue.3B, p.35, 1964.
DOI : 10.1088/0370-1328/80/5/307

B. Holm, Total energies from GW calculations, Phys. Rev. Lett, vol.83, issue.788, 1999.

B. Holm and U. Barth, Fully self-consistent GW self-energy of the electron gas, Phys. Rev. B, vol.57, 1998.

K. Hönes, E. Zscherpel, J. Scragg, and S. Siebentritt, Shallow defects in Cu 2 ZnSnS 4, Physica B: Condensed Matter, vol.404, issue.4949, pp.23-24, 2009.

C. Honsberg and S. Bowden, Photovoltaics: devices, systems & applicationsPVCDROM; an on-line handbook), 1999.

M. S. Hybertsen and S. G. Louie, Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies, Physical Review B, vol.1, issue.8, 1986.
DOI : 10.1103/PhysRevB.1.910

M. Ichimura and Y. Nakashima, Analysis of atomic and electronic structures of Cu 2 ZnSnS 4 based on first-principle calculation, Japanese Journal of Applied Physics, vol.48, issue.67, p.70, 2009.

K. Ito and T. Nakazawa, Electrical and optical properties of stannitetype quaternary semiconductor thin films, Japanese Journal of Applied Physics, vol.27, issue.25, p.65, 1988.

P. Jackson, D. Hariskos, E. Lotter, and S. , New world record efficiency for Cu(In,Ga)Se 2 thin-film solar cells beyond 20%, Progress in Photovoltaics: Research and Applications, 2011.

J. E. Jaffe and A. Zunger, Electronic structure of the ternary chalcopyrite semiconductors CuAlS 2, Phys. Rev. B, vol.2, issue.2810, 1983.

J. F. Janak, Proof that ?E ?n i =? i in density-functional theory, Phys. Rev. B, vol.18, issue.7165, p.61, 1978.

R. Jones and O. Gunnarsson, The density functional formalism, its applications and prospects, Reviews of Modern Physics, vol.76, issue.77, p.39, 1989.
DOI : 10.1016/0304-8853(88)90307-1

J. Junquera, ´. O. Paz, D. Sánchez-portal, and E. Artacho, Numerical atomic orbitals for linear-scaling calculations, Physical Review B, vol.49, issue.23, pp.45-69, 2001.
DOI : 10.1103/PhysRevA.49.R12

H. Katagiri, Cu 2 ZnSnS 4 thin film solar cells Thin Solid Films 480-481, 426 . URL http, p.65, 2005.

H. Katagiri, N. Ishigaki, T. Ishida, and K. Saito, Characterization of Cu 2 ZnSnS 4 thin films prepared by vapor phase sulfurization, Japanese Journal of Applied Physics, vol.40, issue.500, p.66, 2001.

H. Katagiri, K. Jimbo, W. S. Maw, and K. Oishi, Development of CZTSbased thin film solar cells, Thin Solid Films, vol.517, issue.7, 2009.

H. Katagiri, K. Jimbo, S. Yamada, and T. Kamimura, Enhanced conversion efficiencies of Cu 2 ZnSnS 4 -based thin film solar cells by using preferential etching technique, Applied Physics Express, vol.1, issue.4, 2008.

H. Katagiri, K. Saitoh, T. Washio, and H. Shinohara, Development of thin film solar cell based on Cu 2 ZnSnS 4 thin films, Solar Energy Materials and Solar Cells, vol.6514, issue.65, pp.927-024800088, 2001.

K. Kim and K. D. Jordan, Comparison of density functional and MP 2 calculations on the water monomer and dimer, The Journal of Physical Chemistry, vol.98, issue.40, 1994.

L. Kleinman and D. M. Bylander, Efficacious Form for Model Pseudopotentials, Physical Review Letters, vol.12, issue.20, 1425.
DOI : 10.1088/0022-3719/12/15/007

T. Kobayashi, K. Jimbo, K. Tsuchida, and S. Shinoda, Investigation of Cu 2 ZnSnS 4 -based thin film solar cells using abundant materials, Japanese Journal of Applied Physics, vol.44, issue.783, p.65, 2005.

W. Kohn and . North-holland, Highlights of Condensed-Matter Theory In International School of Physics " Enrico Fermi, p.31, 1983.

W. Kohn, Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms, Physical Review Letters, vol.55, issue.17, p.3168, 1996.
DOI : 10.1103/PhysRevLett.55.2471

W. Kohn, Nobel Lecture: Electronic structure of matter???wave functions and density functionals, Reviews of Modern Physics, vol.34, issue.5, p.35, 1253.
DOI : 10.1039/tf9383400678

W. Kohn and L. Sham, Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.35, 1965.
DOI : 10.1103/PhysRev.119.1153

W. Kohn and L. J. Sham, Quantum Density Oscillations in an Inhomogeneous Electron Gas, Physical Review, vol.6, issue.6A, 1965.
DOI : 10.1080/00018735700101156

G. F. Koster, J. O. Dimmock, R. G. Wheeler, and H. Statz, Properties of the Thirty-Two Point Groups. M.I.T Press, 1963.

V. Kosyak, N. B. Mortazavi-amiri, A. V. Postnikov, and M. A. Scarpulla, Model of native point defect equilibrium in Cu 2 ZnSnS 4 and application to onezone annealing, Journal of Applied Physics, vol.114114, issue.141, p.151, 2013.
URL : https://hal.archives-ouvertes.fr/hal-01516915

B. Kraabel, J. C. Hummelen, D. Vacar, and D. Moses, Subpicosecond photoinduced electron transfer from conjugated polymers to functionalized fullerenes, The Journal of Chemical Physics, vol.104, issue.11, p.15, 1996.
DOI : 10.1080/10587259408039277

G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, vol.6, issue.1, pp.927-0256, 1996.
DOI : 10.1016/0927-0256(96)00008-0

A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, Influence of the exchange screening parameter on the performance of screened hybrid functionals, The Journal of Chemical Physics, vol.125, issue.22, p.64, 2006.
DOI : 10.1103/PhysRevA.47.3649

E. S. Kryachko and E. V. Ludeña, Energy Density Functional Theory of Many-Electron Systems, p.35, 1990.
DOI : 10.1007/978-94-009-1970-9

A. Kuwabara, Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation, Science and Technology of Advanced Materials, vol.14, issue.6, pp.1468-6996, 2007.
DOI : 10.1103/PhysRevB.51.4014

J. La?-zewski, K. Parlinski, B. Hennion, and R. Foure, First-principles calculations of the lattice dynamics of CuInSe 2, Journal of Physics: Condensed Matter, vol.11, issue.80, pp.953-8984, 1999.

R. V. Leeuwen, KEY CONCEPTS IN TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY, International Journal of Modern Physics B, vol.20, issue.14, p.62, 1969.
DOI : 10.1103/PhysRevB.62.4927

R. Bibliographiques-levy and M. , Electron densities in search of Hamiltonians, Phys. Rev. A, vol.26, 1200.

E. H. Lieb, Density functionals for coulomb systems, International Journal of Quantum Chemistry, vol.24, issue.3, 1983.

G. Liu, T. Schulmeyer, J. Brötz, and A. Klein, Interface properties and band alignment of Cu 2 S/CdS thin film solar cells. Thin Solid Films 431 ? 432, 477 . URL http, pp.40-609000190, 2003.

C. Lombardi, Solar CIGS reach 15.7 percent efficiency. URL http:// www.cnet.com/news/solar-cigs-reach-15-7-percent-efficiency, p.24, 2010.

F. Luckert, D. I. Hamilton, M. V. Yakushev, and N. S. Beattie, Optical properties of high quality Cu 2 ZnSnSe 4 thin films, Applied Physics Letters, vol.99991, issue.6, p.90, 2011.

T. Maeda, S. Nakamura, and T. Wada, First principles calculations of defect formation in In-free photovoltaic semiconductors Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4, 04DP07. URL http, p.140, 2011.

T. Maeda, S. Nakamura, and T. Wada, First-principles calculations of vacancy formation in In-free photovoltaic semiconductor Cu 2 ZnSnSe 4, Thin Solid Films, vol.519, issue.7513, p.27, 2011.

T. Maeda, T. Takeichi, and T. Wada, Systematic studies on electronic structures of CuInSe 2 and the other chalcopyrite related compounds by first principles calculations, Physica status solidi (a), vol.203, issue.11, p.67, 2006.

B. D. Malone and M. L. Cohen, Quasiparticle semiconductor band structures including spin???orbit interactions, 105503. URL http, pp.953-8984, 2013.
DOI : 10.1088/0953-8984/25/10/105503

A. A. Maradudin, The Dynamical Properties of Solids, p.34, 1974.

G. Marcano, L. M. De-chalbaud, C. Rincón, G. Sánchez, and . Pérez, Crystal growth and structure of the semiconductor Cu 2 SnSe 3, Materials Letters, vol.53, issue.104, pp.167-577, 2002.

G. Marcano, C. Rincón, L. M. De-chalbaud, and D. B. Bracho, Crystal growth and structure, electrical, and optical characterization of the semiconductor Cu 2 SnSe 3, 1847. URL http, pp.90-115, 1847.

G. Marcano, C. Rincón, S. A. López, and G. S. Pérez, Raman spectrum of monoclinic semiconductor Cu 2 SnSe 3, Solid State Communications, vol.151, issue.133, p.134, 2011.

R. Markowski, M. Piacentini, D. Debowska, and M. , Electronic structure of zincblende ZnSe: theory and experiment, Journal of Physics: Condensed Matter, vol.6, issue.17, pp.953-8984010, 1994.
DOI : 10.1088/0953-8984/6/17/010

M. A. Marques, J. Vidal, M. J. Oliveira, and L. Reining, Densitybased mixing parameter for hybrid functionals, Phys. Rev. B, vol.83, 2011.
URL : https://hal.archives-ouvertes.fr/hal-00564832

R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, p.42, 2004.
DOI : 10.1017/CBO9780511805769

H. Matsushita, T. Ichikawa, and A. Katsui, Structural, thermodynamical and optical properties of Cu 2 -II-IV-VI 4 quaternary compounds, Journal of Materials Science, vol.40, issue.8, 2003.

H. Matsushita, T. Maeda, A. Katsui, and T. Takizawa, Thermal analysis and synthesis from the melts of Cu-based quaternary compounds Cu???III???IV???VI4 and Cu2???II???IV???VI4 (II=Zn,Cd; III=Ga,In; IV=Ge,Sn; VI=Se), Journal of Crystal Growth, vol.208, issue.1-4, pp.22-024800468, 2000.
DOI : 10.1016/S0022-0248(99)00468-6

A. B. Migdal, Interaction between electrons and lattice vibrations in a normal metal, 996. Translated from Zh, pp.1438-1446, 1958.

R. Bibliographiques-monkhorst, H. J. , and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B, vol.13, issue.5188, p.48, 1976.

J. Moreno and J. M. Soler, Optimal meshes for integrals in real- and reciprocal-space unit cells, Physical Review B, vol.39, issue.24, p.49, 1992.
DOI : 10.1103/PhysRevB.39.3168

M. Amiri, N. B. , and A. Postnikov, Electronic structure and lattice dynamics in kesterite-type Cu 2 ZnSnSe 4 from first-principles calculations, Phys. Rev. B, vol.82, issue.134, pp.73-91, 2010.

M. Amiri, N. B. , and A. Postnikov, Secondary phase Cu 2 SnSe 3 vs kesterite Cu 2 ZnSnSe 4 : Similarities and differences in lattice vibration modes, Journal of Applied Physics, vol.1121121, issue.3, p.102, 2012.

J. E. Moussa, P. A. Schultz, and J. R. Chelikowsky, Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space, The Journal of Chemical Physics, vol.136, issue.20, p.64, 2012.
DOI : 10.1154/1.1566957

A. V. Mudryi, I. V. Bodnar, V. F. Gremenok, and I. A. Victorov, Free and bound exciton emission in CuInSe 2 and CuGaSe 2 single crystals, Solar Energy Materials and Solar Cells, vol.533, issue.24798, pp.927-024800012, 1998.

K. Münzer, K. Holdermann, R. Schlosser, and S. Sterk, Improvements and benefits of thin crystalline silicon solar cells, 2nd IEEE World Conference on Photovoltaic Energy Conversion, pp.1214-1219, 1998.

A. Nagoya, R. Asahi, R. Wahl, and G. Kresse, Defect formation and phase stability of Cu 2 ZnSnS 4 photovoltaic material, p.140, 2010.

S. Nakamura, T. Maeda, and T. Wada, Electronic structure of stannitetype Cu 2 ZnSnSe 4 by first principles calculations, Physica status solidi (c), vol.6, issue.70, pp.68-71, 2009.

J. Nelson, The Physics of Solar Cells, 2003.
DOI : 10.1142/p276

I. D. Olekseyuk, L. D. Gulay, I. V. Dydchak, and L. V. Piskach, Single crystal preparation and crystal structure of the Cu 2 Zn/Cd,Hg/SnSe 4 compounds, Journal of Alloys and Compounds, vol.340, issue.71, pp.925-838800006, 2002.

G. Onida, L. Reining, and A. Rubio, Electronic excitations: density-functional versus many-body Green???s-function approaches, Reviews of Modern Physics, vol.41, issue.118, 2002.
DOI : 10.1002/pssb.19700410103

P. Ordejón, E. Artacho, and J. M. Soler, Mixed Approach to Incorporate Self-Consistency into Order-N LCAO Methods, MRS Proceedings, vol.408, issue.85, 1995.
DOI : 10.1021/ja00008a068

P. Ordejón, E. Artacho, and J. M. Soler, Self-consistent order-N densityfunctional calculations for very large systems, R10441. URL http, 1996.

B. O-'regan and M. Grätzel, A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO 2 films, Nature, vol.353, issue.737, 1991.

O. Pagès, M. Ajjoun, J. P. Laurenti, and D. Bormann, Raman study of Zn x Be 1?x Se alloy (100) epitaxial layers, Applied Physics Letters, vol.77775191, issue.519, p.88, 2000.

J. Paier, R. Asahi, A. Nagoya, and G. Kresse, Cu 2 ZnSnS 4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study, Phys. Rev. B, vol.79, issue.72, pp.70-78, 2009.

J. Paier, M. Marsman, and G. Kresse, Dielectric properties and excitons for extended systems from hybrid functionals, Physical Review B, vol.342, issue.12, 2008.
DOI : 10.1103/PhysRevLett.99.246403

D. Park, D. Nam, S. Jung, and S. An, Optical Characterization of Cu[sub 2]ZnSnSe[sub 4] grown by thermal co-evaporation, Thin Solid Films, vol.519, issue.7386 102, 2011.
DOI : 10.1063/1.3666303

R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, p.31, 1994.
DOI : 10.1007/978-94-009-9027-2_2

W. Pauli-jr, ??ber den Zusammenhang des Abschlusses der Elektronengruppen im Atom mit der Komplexstruktur der Spektren, Zeitschrift f??r Physik, vol.59, issue.1, p.36, 1925.
DOI : 10.1007/BF02980631

M. C. Payne, M. P. Teter, D. C. Allan, and T. A. Arias, Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys, vol.64, issue.39, p.53, 1045.

J. P. Perdew, Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, vol.33, issue.8822, 1986.

J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, 1996.
DOI : 10.1063/1.446965

J. P. Perdew and Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physical Review B, vol.7, issue.23, 1992.
DOI : 10.1016/0003-4916(59)90016-8

J. P. Perdew and W. Yue, Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation, Physical Review B, vol.14, issue.12, 1986.
DOI : 10.1016/S0092-640X(74)80016-1

C. Persson, Electronic and optical properties of Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4, 053710. URL http, pp.71-72, 2010.

M. Petersilka, U. J. Gossmann, and E. Gross, Excitation Energies from Time-Dependent Density-Functional Theory, Physical Review Letters, vol.35, issue.8, 1996.
DOI : 10.1016/0009-2614(95)00500-4

J. C. Phillips and L. Kleinman, New Method for Calculating Wave Functions in Crystals and Molecules, Physical Review, vol.7, issue.2, 1959.
DOI : 10.1007/BF01688731

W. E. Pickett, Pseudopotential methods in condensed matter applications, Computer Physics Reports, vol.9, issue.3, pp.167-797790002, 1989.
DOI : 10.1016/0167-7977(89)90002-6

A. V. Postnikov and M. V. Yakushev, Lattice dynamics and stability of CuInSe 2, 141. URL http, p.82, 2004.

W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes. The Art of Scientific Computing (Fortran Version), p.53, 1989.

K. Ramasamy, M. A. Malik, and P. O-'brien, Routes to copper zinc tin sulfide Cu 2 ZnSnS 4 a potential material for solar cells, Chemical Communications, vol.48, issue.5703, 2012.

U. Rau and H. Schock, Electronic properties of Cu(In,Ga)Se 2 heterojunction solar cells-recent achievements, current understanding, and future challenges, Applied Physics A: Materials Science & Processing, vol.69, issue.2, 1999.
DOI : 10.1007/s003390050984

J. Raulot, C. Domain, and J. Guillemoles, Ab initio investigation of potential indium and gallium free chalcopyrite compounds for photovoltaic application, Journal of Physics and Chemistry of Solids, vol.66, issue.11, p.68, 2005.
DOI : 10.1016/j.jpcs.2005.09.097

A. Redinger, D. M. Berg, P. J. Dale, and S. Siebentritt, The Consequences of Kesterite Equilibria for Efficient Solar Cells, Journal of the American Chemical Society, vol.133, issue.10, p.25, 2011.
DOI : 10.1021/ja111713g

A. Redinger, K. Hönes, X. Fontané, and V. Izquierdo-roca, Detection of a ZnSe secondary phase in coevaporated Cu 2 ZnSnSe 4 thin films, Applied Physics Letters, vol.98, issue.10, 2011.

I. Repins, M. A. Contreras, B. Egaas, and C. Dehart, 19·9%-efficient ZnO/CdS/CuInGaSe 2 solar cell with 81·2% fill factor, Progress in Photovoltaics: Research and Applications, 2008.

M. Riordan and L. Hoddeson, Crystal Fire: the Invention of the Transistor and the Birth of the Information Age, 1997.

A. Romeo, M. Terheggen, D. Abou-ras, and D. L. Bätzner, Development of thin-film Cu(In,Ga)Se 2 and CdTe solar cells, Progress in Photovoltaics: Research and Applications, p.14, 2004.

E. Runge and E. Gross, Density-Functional Theory for Time-Dependent Systems, Physical Review Letters, vol.140, issue.12, p.62, 1984.
DOI : 10.1103/PhysRev.140.A1133

P. Salomé, P. Fernandes, and A. Da-cunha, Morphological and structural characterization of Cu 2 ZnSnSe 4 thin films grown by selenization of elemental precursor layers, Thin Solid Films, vol.517, issue.28, p.100, 2009.

E. E. Salpeter and H. A. Bethe, A Relativistic Equation for Bound-State Problems, Physical Review, vol.76, issue.6, 1951.
DOI : 10.1103/PhysRev.76.1739

D. Sánchez-portal, P. Ordejón, E. Artacho, and J. M. Soler, Densityfunctional method for very large systems with LCAO basis sets, 453. URL http5<453::AID-QUA9>3.0.CO, pp.1097-461, 1997.

O. F. Sankey and D. J. Niklewski, Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems, Phys. Rev. B, vol.40, issue.3979, 1989.

R. Saraf, High efficiency and cost effective Cu 2 S/CdS thin-film solar cell, IOSR Journal of Electrical and Electronics Engineering, vol.2, 2012.

S. Schorr, Structural aspects of adamantine like multinary chalcogenides, Thin Solid Films, vol.515, issue.15, p.73, 2007.
DOI : 10.1016/j.tsf.2006.12.100

S. Schorr, H. Hoebler, and M. Tovar, A neutron diffraction study of the stannite-kesterite solid solution series, European Journal of Mineralogy, vol.19, issue.1, pp.935-12210019, 2007.
DOI : 10.1127/0935-1221/2007/0019-0065

J. J. Scragg, P. J. Dale, and L. M. Peter, Synthesis and characterization of Cu 2 ZnSnS 4 absorber layers by an electrodeposition-annealing route, Thin Solid Films, vol.517, issue.7, 2009.

J. Seol, S. Lee, J. Lee, and H. Nam, Electrical and optical properties of Cu 2 ZnSnS 4 thin films prepared by rf magnetron sputtering process, Solar Energy Materials and Solar Cells, vol.75, issue.25, pp.927-024800127, 2003.

W. Septina, S. Ikeda, T. Harada, and M. Matsumura, Fabrication of Cu 2 ZnSnSe 4 thin films from an electrodeposited Cu-Zn-Sn-Se/Cu-Sn-Se bilayer, Physica Status Solidi (c), vol.10, issue.7, p.102, 2013.

J. L. Shay, S. Wagner, and H. M. Kasper, Efficient CuInSe 2 /CdS solar cells, Applied Physics Letters, vol.2727891, issue.89 9, 1975.

B. Shin, O. Gunawan, Y. Zhu, and N. A. Bojarczuk, Thin film solar cell with 8.4% power conversion efficiency using an earth-abundant Cu 2 ZnSnS 4 absorber, Progress in Photovoltaics: Research and Applications, 2013.

H. Shirakawa, E. J. Louis, A. G. Macdiarmid, and C. K. Chiang, Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH) x, Journal of the Chemical Society, Chemical Communications, issue.16, pp.578-580, 1977.
DOI : 10.1039/c39770000578

W. Shockley and H. J. Queisser, Detailed balance limit of efficiency of p-n junction solar cells, Journal of Applied Physics, vol.32325101, issue.510, p.12, 1961.

S. Siebentritt, M. Igalson, C. Persson, and S. Lany, The electronic structure of chalcopyrites-bands, point defects and grain boundaries, Progress in Photovoltaics: Research and Applications, p.74, 2010.
DOI : 10.1557/PROC-1012-Y09-04

S. Siebentritt and U. Rau, Wide-Gap Chalcopyrites, Series in Materials Science, 2006.
DOI : 10.1007/b105644

J. C. Slater, The Theory of Complex Spectra, Physical Review, vol.35, issue.10, p.38, 1293.
DOI : 10.1007/BF01379806

J. M. Soler, E. Artacho, J. D. Gale, and A. García, materials simulation, Journal of Physics: Condensed Matter, vol.14, issue.11, pp.2745-2790, 2002.
DOI : 10.1088/0953-8984/14/11/302

A. Soni, A. Dashora, V. Gupta, and C. M. Arora, Electronic and optical modeling of solar cell compounds CuGaSe 2 and CuInSe 2, Journal of Electronic Materials, vol.40, issue.11, 2011.
URL : https://hal.archives-ouvertes.fr/hal-01610579

P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields, The Journal of Physical Chemistry, vol.98, issue.45, 1994.
DOI : 10.1021/j100096a001

S. Babu, G. , Y. B. Kumar, P. Bhaskar, and V. Sundara-raja, Effect of post-deposition annealing on the growth of Cu 2 ZnSnSe 4 thin films for a solar cell absorber layer, Semiconductor Science and Technology, vol.2323, issue.71, pp.268-1242085023, 2008.

M. Szybowicz, M. Kozielski, F. Firszt, and S. L¸egowskil¸egowski, Raman scattering study of ZnBeSe semiconducting mixed crystals, Crystal Research and Technology, vol.38, issue.35, p.88, 2003.
DOI : 10.1002/crat.200310044

L. H. Thomas, The calculation of atomic fields, Mathematical Proceedings of the Cambridge Philosophical Society, vol.23, issue.542, 1927.

T. Todorov and D. Mitzi, Shedding light on new frontiers of solar cell semiconductors, 2012.

T. Todorov, K. Reuter, and D. Mitzi, High-efficiency solar cell with earthabundant liquid-processed absorber, E156. URL http, p.66, 2010.

T. K. Todorov, J. Tang, S. Bag, and O. Gunawan, Beyond 11% efficiency: Characteristics of state-of-the-art Cu 2 ZnSn(S,Se) 4 solar cells, Advanced Energy Materials, vol.3, issue.66, p.140, 2013.

N. Troullier and J. L. Martins, Efficient pseudopotentials for plane-wave calculations, Physical Review B, vol.10, issue.3, 1991.
DOI : 10.1016/0378-4363(79)90008-1

R. Bibliographiques-van-schilfgaarde, M. , T. Kotani, and S. Faleev, Quasiparticle self-consistent GW theory, Phys. Rev. Lett, 2006.

D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Physical Review B, vol.26, issue.11, 1990.
DOI : 10.1103/PhysRevB.26.4199

J. Vidal, S. Botti, P. Olsson, and J. Guillemoles, Strong interplay between structure and electronic properties in CuIn(S,Se) 2 : A first-principles study, Phys. Rev. Lett, vol.104, 2010.
URL : https://hal.archives-ouvertes.fr/hal-00471647

P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases. Asm Intl. URL http, 1985.

O. Volobujeva, J. Raudoja, E. Mellikov, and M. Grossberg, Cu 2 ZnSnSe 4 films by selenization of Sn?Zn?Cu sequential films, Journal of Physics and Chemistry of Solids, vol.7034, issue.100, p.102, 2009.

U. Von-barth, Basic Density-Functional Theory an Overview, Many-Body Phenomena at Surfaces, pp.3-49, 1984.
DOI : 10.1238/Physica.Topical.109a00009

U. Von-barth and L. Hedin, A local exchange-correlation potential for the spin polarized case. i, Journal of Physics C: Solid State Physics, vol.5, issue.13, 1972.

O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals, The Journal of Chemical Physics, vol.125, issue.7, p.64, 2006.
DOI : 10.1063/1.473946

S. Wagner, J. L. Shay, P. Migliorato, and H. M. Kasper, CuInSe 2 /CdS heterojunction photovoltaic detectors, Applied Physics Letters, vol.25254341, issue.434 9, 1974.

K. Wang, B. Shin, K. B. Reuter, and T. Todorov, Structural and elemental characterization of high efficiency Cu 2 ZnSnS 4 solar cells, Applied Physics Letters, vol.981, issue.5, pp.98-100, 2011.

A. Weber, R. Mainz, T. Unold, and S. Schorr, In-situ XRD on formation reactions of Cu 2 ZnSnS 4 thin films, Physica status solidi (c), vol.6, issue.5, p.28, 2009.

S. Wei and S. B. Zhang, Defect properties of CuInSe 2 and CuGaSe 2, Journal of Physics and Chemistry of Solids, vol.66, issue.11, 1994.

R. A. Wibowo, W. H. Jung, M. Hilmy-al-faruqi, and I. , Crystallization of Cu 2 ZnSnSe 4 compound by solid state reaction using elemental powders, Materials Chemistry and Physics, vol.12423, 2010.

R. A. Wibowo, E. S. Lee, B. Munir, and K. H. Kim, Pulsed laser deposition of quaternary Cu 2 ZnSnSe 4 thin films, Physica status solidi, vol.204, issue.10, p.66, 2007.

M. Wolf, Historical development of solar cells, Proceedings of the 25th Power Sources Symposium, pp.120-124, 1972.

L. Xuesong, S. Huang, M. Diaz, and R. Opila, Wide band gap gallium phosphide solar cells for multi-junction solar cell system, Photovoltaic Specialists Conference (PVSC), pp.2010-2045, 2010.

Y. Zhai, S. Chen, J. Yang, and H. Xiang, Structural diversity and electronic properties of Cu 2 SnX 3 (X=S,Se): A first-principles investigation, Phys. Rev. B, vol.84, 2011.

J. Zhao, A. Wang, M. A. Green, and F. Ferrazza, 19.8% efficient ???honeycomb??? textured multicrystalline and 24.4% monocrystalline silicon solar cells, Applied Physics Letters, vol.73, issue.14, 1991.
DOI : 10.1016/0927-0248(95)00077-1

URL : https://hal.archives-ouvertes.fr/pasteur-01130845

J. M. Ziman, Principles of the Theory of Solids, p.34, 1964.

G. Zoppi, I. Forbes, R. W. Miles, and P. J. Dale, Cu 2 ZnSnSe 4 thin film solar cells produced by selenisation of magnetron sputtered precursors, Progress in Photovoltaics: Research and Applications, p.66, 2009.