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Crystal structure and energy bands of (Ga/In)Se and Cu(In,Ga)Se 2 semiconductors in comparison
Author(s) -
Srour J.,
Badawi M.,
El Haj Hassan F.,
Postnikov A. V.
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552776
Subject(s) - wien2k , van der waals force , density functional theory , electronic structure , materials science , electronic band structure , crystal structure , semiconductor , crystallography , binary number , computational chemistry , chemistry , condensed matter physics , local density approximation , physics , optoelectronics , quantum mechanics , mathematics , molecule , arithmetic
Abstract Crystallographic and electronic structures of binary compounds GaSe and InSe, known to exist in several polytype modifications, are discussed in comparison with those of chalcopyrite‐type CuInSe 2 , CuGaSe 2 , and their solid solutions. The results are obtained within the density‐functional theory (DFT), using two calculation codes, WIEN2k and VASP. The van der Waals interaction, important in stabilizing the structure of the layer compounds GaSe and InSe, was taken into account in the VASP calculation along the scheme of Grimme. For obtaining more realistic electronic band structures than is possible with the conventional generalized gradient approximation (GGA), the modified Becke–Johnson (mBJ) exchange–correlation (XC) potential was used, as implemented in the WIEN2k code. The results of two computer codes were compared in what concerns the optimization of the ground‐state structures. The similarities in electronic structures of the systems studied are discussed under an angle of general trends proper to the compounds of Cu–(In,Ga)–Se composition.