Computational Investigations on Band Structure and Optical Properties of the Besexte1-X Alloys Through the Fp-Lapw Approach

Hadji, K.Abdiche, A.Soyalp, F.Bin Omran, S.Khenata, R.2025-05-102025-05-1020170030-40261618-133610.1016/j.ijleo.2016.11.1052-s2.0-85006410560https://doi.org/10.1016/j.ijleo.2016.11.105https://hdl.handle.net/20.500.14720/15215Soyalp, Fethi/0000-0002-4053-2189In this paper, we have theoretically explored the structural, electronic and optical properties of the zinc blende structure of ternary alloys using the full-potential linearized augmented plane wave (FP-LAPW) method within the density-functional theory (OFF) as implemented in the Wien2 K code. The electronic properties were computed using the following two approximations: the generalized gradient approximation (GGA) and the Tran-Blaha-modified Becke-Johnson potential (TB-mBJ). The obtained results clearly show that ternary alloys exhibit large and direct band gaps while binary compounds are indirect band gap semiconductors. (C) 2016 Elsevier GmbH. All rights reserved.eninfo:eu-repo/semantics/closedAccess(Ii -Vi) SemiconductorsWide GapBesexte1-XOptical PropertiesComputational Investigations on Band Structure and Optical Properties of the Besexte1-X Alloys Through the Fp-Lapw ApproachArticle130Q2Q110801091WOS:000391777400135