The action of light on selenium, Proceedings of the Royal Society of London, 1876. ,
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. ,
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
Clean Electricity from Photovoltaics, volume 1 of Series on Photoconversion of Solar Energy, pp.597322-597331, 2001. ,
The GW method, Rep. Prog. Phys, vol.6161, issue.2373, pp.34-4885, 1998. ,
Quasiparticle Calculations in Solids, volume 54 of Solid State Physics, pp.81-194760248, 1999. ,
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. ,
Growth and characterization of Cu 2 SnSe 3 thin films, Materials Chemistry and Physics, vol.9623, p.101, 2006. ,
Low band gap liquidprocessed CZTSe solar cell with 10.1% efficiency, Energy Environ. Sci, 2012. ,
Mean-Value Point in the Brillouin Zone, Physical Review B, vol.116, issue.12, 1973. ,
DOI : 10.1103/PhysRev.116.880
Device characteristics of a 10, 1% hydrazine-processed Cu 2 ZnSn(Se,S) 4 solar cell. Progress in Photovoltaics: Research and Applications, 2012. ,
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. ,
Density-functional exchange-energy approximation with correct asymptotic behavior, Physical Review A, vol.28, issue.6, 1988. ,
DOI : 10.1103/PhysRevB.28.1809
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
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. ,
Dynamical Theory of Crystal Lattices, American Journal of Physics, vol.23, issue.7, p.34, 1954. ,
DOI : 10.1119/1.1934059
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
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. ,
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
\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
CZTSe thin-film solar cells results, EE Times. URL, 2012. ,
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
Phonon spectrum of metals, Soviet Physics JETP -USSR J.Exptl.Theoret.Phys. (U.S.S.R.), vol.25, issue.52, pp.557-574, 1967. ,
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
Special Points in the Brillouin Zone, Physical Review B, vol.6, issue.12, 1973. ,
DOI : 10.1088/0022-3719/6/9/015
A new silicon p-n junction photocell for converting solar radiation into electrical power, Journal of Applied Physics, vol.25256761, issue.676 8, 1954. ,
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. ,
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. ,
Structural, electronic and defect properties of Cu 2 ZnSn(S,Se) 4 alloys, MRS Proceedings 1370(9240929), mrss11. URL http, 2011. ,
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. ,
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. ,
Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors, Physical Review B, vol.23, issue.19, 2010. ,
DOI : 10.1103/PhysRevB.75.205209
The theory of the interaction of electrons with lattice vibrations in metals, Advances in Physics, vol.59, issue.40, 1961. ,
DOI : 10.1017/S0305004100030784
Thin Film Solar Cells, p.24, 1983. ,
DOI : 10.1007/978-1-4899-0418-8
Thin-film solar cells: an overview, Progress in Photovoltaics: Research and Applications, 2004. ,
Electronic structure of GaAs under strain, Physical Review B, vol.32, issue.10, p.20, 1984. ,
DOI : 10.1107/S0567739475000162
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
Photovaltaic energy European Pupils Magazine (1), 12, 2012. ,
Generation 3: Improved performance at lower cost, 2010 35th IEEE Photovoltaic Specialists Conference, pp.275-000278, 2010. ,
DOI : 10.1109/PVSC.2010.5615850
Generalizedgradient approximations to density-functional theory: A comparative study for atoms and solids, Phys. Rev. B, vol.53, 1180. ,
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. ,
Density Functional Theory: An Approach to the Quantum Many-Body Problem, p.35, 1990. ,
DOI : 10.1007/978-3-642-86105-5
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
All-electron selfconsistent GW approximation: Application to Si, MnO, and NiO, Phys. Rev, 2004. ,
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. ,
Un metodo statistico per la determinazione di alcune priorieta dell'atome. Rend, Accad. Naz. Lincei, vol.6, issue.602, p.34, 1927. ,
The Limits to Organic Photovoltaic Cell Efficiency, MRS Bulletin, vol.30, issue.01, 2005. ,
DOI : 10.1063/1.126433
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. ,
On a new form of selenium photocell, Procedings of the American Association for the Advancement of Science, pp.33-97, 1883. ,
Density functional theory and quantum computation, Phys. Rev. B, vol.79, 2009. ,
Ab initio calculation of phonon dispersions in semiconductors, 1991. ,
Linear scaling electronic structure methods, Reviews of Modern Physics, vol.78, issue.4, 1085. ,
DOI : 10.1103/PhysRevLett.78.479
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
Abstract, Zeitschrift f??r Kristallographie - Crystalline Materials, vol.51, issue.5/6, 2005. ,
DOI : 10.1103/PhysRevB.51.8610
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
Photovoltaics: coming of age, IEEE Conference on Photovoltaic Specialists, p.12, 1990. ,
DOI : 10.1109/PVSC.1990.111582
Photovoltaic principles. Physica E: Low-dimensional Systems and Nanostructures, 2002. ,
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
Solar cell efficiency tables (version 35) Progress in Photovoltaics, Research and Applications, vol.18, issue.2, 2010. ,
Solar cell efficiency tables (version 37) Progress in Photovoltaics, Research and Applications, vol.19, issue.84, 2011. ,
Local density-functional theory of frequencydependent linear response, Phys. Rev. Lett, vol.57, issue.923, 1986. ,
Radiative recombination in Cu 2 ZnSnSe 4 monograins studied by photoluminescence spectroscopy, 2489 . URL http, pp.90-91, 2009. ,
Effect of spatial nonlocality on the density functional band gap, Physical Review B, vol.220, issue.16, 2006. ,
DOI : 10.1103/PhysRevLett.23.1160
Stability issues of Cu(In,Ga)Se 2 -based solar cells, The Journal of Physical Chemistry B, vol.104, issue.20, 2000. ,
Stannite and kesterite -distinct minerals or components of a solid-solution. Acta Crystallographica Section A 31, pp.67-89, 1975. ,
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. ,
Efficient photodiodes from interpenetrating polymer networks, Nature, vol.376, issue.6540, 1995. ,
DOI : 10.1038/376498a0
Thin-Film Solar Cells: Next Generation Photovoltaics and Its Applications, 2003. ,
DOI : 10.1007/978-3-662-10549-8
Norm-Conserving Pseudopotentials, Physical Review Letters, vol.42, issue.20, 1494. ,
DOI : 10.1103/PhysRevLett.42.662
Dielectric theory of elementary excitations in crystals Advances in, Physics, vol.27, issue.287, 1978. ,
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
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. ,
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
Erratum Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. The Journal of Chemical Physics, vol.118, issue.12421, 2003. ,
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. ,
Inhomogeneous Electron Gas, Physical Review, vol.80, issue.3B, p.35, 1964. ,
DOI : 10.1088/0370-1328/80/5/307
Total energies from GW calculations, Phys. Rev. Lett, vol.83, issue.788, 1999. ,
Fully self-consistent GW self-energy of the electron gas, Phys. Rev. B, vol.57, 1998. ,
Shallow defects in Cu 2 ZnSnS 4, Physica B: Condensed Matter, vol.404, issue.4949, pp.23-24, 2009. ,
Photovoltaics: devices, systems & applicationsPVCDROM; an on-line handbook), 1999. ,
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
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. ,
Electrical and optical properties of stannitetype quaternary semiconductor thin films, Japanese Journal of Applied Physics, vol.27, issue.25, p.65, 1988. ,
New world record efficiency for Cu(In,Ga)Se 2 thin-film solar cells beyond 20%, Progress in Photovoltaics: Research and Applications, 2011. ,
Electronic structure of the ternary chalcopyrite semiconductors CuAlS 2, Phys. Rev. B, vol.2, issue.2810, 1983. ,
Proof that ?E ?n i =? i in density-functional theory, Phys. Rev. B, vol.18, issue.7165, p.61, 1978. ,
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
Numerical atomic orbitals for linear-scaling calculations, Physical Review B, vol.49, issue.23, pp.45-69, 2001. ,
DOI : 10.1103/PhysRevA.49.R12
Cu 2 ZnSnS 4 thin film solar cells Thin Solid Films 480-481, 426 . URL http, p.65, 2005. ,
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. ,
Development of CZTSbased thin film solar cells, Thin Solid Films, vol.517, issue.7, 2009. ,
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. ,
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. ,
Comparison of density functional and MP 2 calculations on the water monomer and dimer, The Journal of Physical Chemistry, vol.98, issue.40, 1994. ,
Efficacious Form for Model Pseudopotentials, Physical Review Letters, vol.12, issue.20, 1425. ,
DOI : 10.1088/0022-3719/12/15/007
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. ,
Highlights of Condensed-Matter Theory In International School of Physics " Enrico Fermi, p.31, 1983. ,
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
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
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.119, issue.4A, p.35, 1965. ,
DOI : 10.1103/PhysRev.119.1153
Quantum Density Oscillations in an Inhomogeneous Electron Gas, Physical Review, vol.6, issue.6A, 1965. ,
DOI : 10.1080/00018735700101156
Properties of the Thirty-Two Point Groups. M.I.T Press, 1963. ,
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
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
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
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
Energy Density Functional Theory of Many-Electron Systems, p.35, 1990. ,
DOI : 10.1007/978-94-009-1970-9
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
First-principles calculations of the lattice dynamics of CuInSe 2, Journal of Physics: Condensed Matter, vol.11, issue.80, pp.953-8984, 1999. ,
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
Electron densities in search of Hamiltonians, Phys. Rev. A, vol.26, 1200. ,
Density functionals for coulomb systems, International Journal of Quantum Chemistry, vol.24, issue.3, 1983. ,
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. ,
Solar CIGS reach 15.7 percent efficiency. URL http:// www.cnet.com/news/solar-cigs-reach-15-7-percent-efficiency, p.24, 2010. ,
Optical properties of high quality Cu 2 ZnSnSe 4 thin films, Applied Physics Letters, vol.99991, issue.6, p.90, 2011. ,
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. ,
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. ,
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. ,
Quasiparticle semiconductor band structures including spin???orbit interactions, 105503. URL http, pp.953-8984, 2013. ,
DOI : 10.1088/0953-8984/25/10/105503
The Dynamical Properties of Solids, p.34, 1974. ,
Crystal growth and structure of the semiconductor Cu 2 SnSe 3, Materials Letters, vol.53, issue.104, pp.167-577, 2002. ,
Crystal growth and structure, electrical, and optical characterization of the semiconductor Cu 2 SnSe 3, 1847. URL http, pp.90-115, 1847. ,
Raman spectrum of monoclinic semiconductor Cu 2 SnSe 3, Solid State Communications, vol.151, issue.133, p.134, 2011. ,
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
Densitybased mixing parameter for hybrid functionals, Phys. Rev. B, vol.83, 2011. ,
URL : https://hal.archives-ouvertes.fr/hal-00564832
Electronic Structure: Basic Theory and Practical Methods, p.42, 2004. ,
DOI : 10.1017/CBO9780511805769
Structural, thermodynamical and optical properties of Cu 2 -II-IV-VI 4 quaternary compounds, Journal of Materials Science, vol.40, issue.8, 2003. ,
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
Interaction between electrons and lattice vibrations in a normal metal, 996. Translated from Zh, pp.1438-1446, 1958. ,
Special points for Brillouin-zone integrations, Phys. Rev. B, vol.13, issue.5188, p.48, 1976. ,
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
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. ,
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. ,
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
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. ,
Improvements and benefits of thin crystalline silicon solar cells, 2nd IEEE World Conference on Photovoltaic Energy Conversion, pp.1214-1219, 1998. ,
Defect formation and phase stability of Cu 2 ZnSnS 4 photovoltaic material, p.140, 2010. ,
Electronic structure of stannitetype Cu 2 ZnSnSe 4 by first principles calculations, Physica status solidi (c), vol.6, issue.70, pp.68-71, 2009. ,
The Physics of Solar Cells, 2003. ,
DOI : 10.1142/p276
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. ,
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
Mixed Approach to Incorporate Self-Consistency into Order-N LCAO Methods, MRS Proceedings, vol.408, issue.85, 1995. ,
DOI : 10.1021/ja00008a068
Self-consistent order-N densityfunctional calculations for very large systems, R10441. URL http, 1996. ,
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO 2 films, Nature, vol.353, issue.737, 1991. ,
Raman study of Zn x Be 1?x Se alloy (100) epitaxial layers, Applied Physics Letters, vol.77775191, issue.519, p.88, 2000. ,
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. ,
Dielectric properties and excitons for extended systems from hybrid functionals, Physical Review B, vol.342, issue.12, 2008. ,
DOI : 10.1103/PhysRevLett.99.246403
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
Density Functional Theory of Atoms and Molecules, p.31, 1994. ,
DOI : 10.1007/978-94-009-9027-2_2
??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
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev. Mod. Phys, vol.64, issue.39, p.53, 1045. ,
Density-functional approximation for the correlation energy of the inhomogeneous electron gas, Phys. Rev. B, vol.33, issue.8822, 1986. ,
Generalized Gradient Approximation Made Simple, Physical Review Letters, vol.80, issue.18, 1996. ,
DOI : 10.1063/1.446965
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
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
Electronic and optical properties of Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4, 053710. URL http, pp.71-72, 2010. ,
Excitation Energies from Time-Dependent Density-Functional Theory, Physical Review Letters, vol.35, issue.8, 1996. ,
DOI : 10.1016/0009-2614(95)00500-4
New Method for Calculating Wave Functions in Crystals and Molecules, Physical Review, vol.7, issue.2, 1959. ,
DOI : 10.1007/BF01688731
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
Lattice dynamics and stability of CuInSe 2, 141. URL http, p.82, 2004. ,
Numerical Recipes. The Art of Scientific Computing (Fortran Version), p.53, 1989. ,
Routes to copper zinc tin sulfide Cu 2 ZnSnS 4 a potential material for solar cells, Chemical Communications, vol.48, issue.5703, 2012. ,
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
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
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
Detection of a ZnSe secondary phase in coevaporated Cu 2 ZnSnSe 4 thin films, Applied Physics Letters, vol.98, issue.10, 2011. ,
19·9%-efficient ZnO/CdS/CuInGaSe 2 solar cell with 81·2% fill factor, Progress in Photovoltaics: Research and Applications, 2008. ,
Crystal Fire: the Invention of the Transistor and the Birth of the Information Age, 1997. ,
Development of thin-film Cu(In,Ga)Se 2 and CdTe solar cells, Progress in Photovoltaics: Research and Applications, p.14, 2004. ,
Density-Functional Theory for Time-Dependent Systems, Physical Review Letters, vol.140, issue.12, p.62, 1984. ,
DOI : 10.1103/PhysRev.140.A1133
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. ,
A Relativistic Equation for Bound-State Problems, Physical Review, vol.76, issue.6, 1951. ,
DOI : 10.1103/PhysRev.76.1739
Densityfunctional method for very large systems with LCAO basis sets, 453. URL http5<453::AID-QUA9>3.0.CO, pp.1097-461, 1997. ,
Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems, Phys. Rev. B, vol.40, issue.3979, 1989. ,
High efficiency and cost effective Cu 2 S/CdS thin-film solar cell, IOSR Journal of Electrical and Electronics Engineering, vol.2, 2012. ,
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
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
Synthesis and characterization of Cu 2 ZnSnS 4 absorber layers by an electrodeposition-annealing route, Thin Solid Films, vol.517, issue.7, 2009. ,
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. ,
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. ,
Efficient CuInSe 2 /CdS solar cells, Applied Physics Letters, vol.2727891, issue.89 9, 1975. ,
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. ,
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
Detailed balance limit of efficiency of p-n junction solar cells, Journal of Applied Physics, vol.32325101, issue.510, p.12, 1961. ,
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
Wide-Gap Chalcopyrites, Series in Materials Science, 2006. ,
DOI : 10.1007/b105644
The Theory of Complex Spectra, Physical Review, vol.35, issue.10, p.38, 1293. ,
DOI : 10.1007/BF01379806
materials simulation, Journal of Physics: Condensed Matter, vol.14, issue.11, pp.2745-2790, 2002. ,
DOI : 10.1088/0953-8984/14/11/302
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
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
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. ,
Raman scattering study of ZnBeSe semiconducting mixed crystals, Crystal Research and Technology, vol.38, issue.35, p.88, 2003. ,
DOI : 10.1002/crat.200310044
The calculation of atomic fields, Mathematical Proceedings of the Cambridge Philosophical Society, vol.23, issue.542, 1927. ,
Shedding light on new frontiers of solar cell semiconductors, 2012. ,
High-efficiency solar cell with earthabundant liquid-processed absorber, E156. URL http, p.66, 2010. ,
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. ,
Efficient pseudopotentials for plane-wave calculations, Physical Review B, vol.10, issue.3, 1991. ,
DOI : 10.1016/0378-4363(79)90008-1
Quasiparticle self-consistent GW theory, Phys. Rev. Lett, 2006. ,
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, Physical Review B, vol.26, issue.11, 1990. ,
DOI : 10.1103/PhysRevB.26.4199
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
Pearson's Handbook of Crystallographic Data for Intermetallic Phases. Asm Intl. URL http, 1985. ,
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. ,
Basic Density-Functional Theory an Overview, Many-Body Phenomena at Surfaces, pp.3-49, 1984. ,
DOI : 10.1238/Physica.Topical.109a00009
A local exchange-correlation potential for the spin polarized case. i, Journal of Physics C: Solid State Physics, vol.5, issue.13, 1972. ,
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
CuInSe 2 /CdS heterojunction photovoltaic detectors, Applied Physics Letters, vol.25254341, issue.434 9, 1974. ,
Structural and elemental characterization of high efficiency Cu 2 ZnSnS 4 solar cells, Applied Physics Letters, vol.981, issue.5, pp.98-100, 2011. ,
In-situ XRD on formation reactions of Cu 2 ZnSnS 4 thin films, Physica status solidi (c), vol.6, issue.5, p.28, 2009. ,
Defect properties of CuInSe 2 and CuGaSe 2, Journal of Physics and Chemistry of Solids, vol.66, issue.11, 1994. ,
Crystallization of Cu 2 ZnSnSe 4 compound by solid state reaction using elemental powders, Materials Chemistry and Physics, vol.12423, 2010. ,
Pulsed laser deposition of quaternary Cu 2 ZnSnSe 4 thin films, Physica status solidi, vol.204, issue.10, p.66, 2007. ,
Historical development of solar cells, Proceedings of the 25th Power Sources Symposium, pp.120-124, 1972. ,
Wide band gap gallium phosphide solar cells for multi-junction solar cell system, Photovoltaic Specialists Conference (PVSC), pp.2010-2045, 2010. ,
Structural diversity and electronic properties of Cu 2 SnX 3 (X=S,Se): A first-principles investigation, Phys. Rev. B, vol.84, 2011. ,
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
Principles of the Theory of Solids, p.34, 1964. ,
Cu 2 ZnSnSe 4 thin film solar cells produced by selenisation of magnetron sputtered precursors, Progress in Photovoltaics: Research and Applications, p.66, 2009. ,