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Competing structures in (In,Ga)Se and (In,Ga)2Se3 semiconductors

Abstract : The electronic structure of four polytypes (β, γ, δ and ε) of hexagonal GaSe and InSe is cal- culated from first principles, using the WIEN2k and VASP codes and PBEsol prescription for the exchange-correlation potential, aiming specifically at elucidating the crystallographic parameters and comparing the energy placement of corresponding competing structures. Further on, the compounds with different composition of the same constituents, namely the ordered-vacancies systems Ga2 Se3 and In2Se3, were subject to a similar study, of which the relaxed crystal structure data for three different phases is reported. Comparison is done with the nomi- nal wurtzite structure over which the cation vacancies are introduced, and the relaxation pattern discussed.
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https://hal.univ-lorraine.fr/hal-02903139
Contributor : Andrei Postnikov Connect in order to contact the contributor
Submitted on : Monday, July 20, 2020 - 4:49:17 PM
Last modification on : Tuesday, January 25, 2022 - 3:51:27 AM

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J. Srour, A. V Postnikov, M. Badawi, F. El Haj Hassan. Competing structures in (In,Ga)Se and (In,Ga)2Se3 semiconductors. physica status solidi (b), 2017, 254 (6), pp.1700120. ⟨10.1002/pssb.201700120⟩. ⟨hal-02903139⟩

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