First principles study of the structural, elastic, electronic and optical properties of the ternary alloys Ca0.75Zn0.25S and Ca0.75Zn0.25Se

• Published in: Computational Condensed Matter 2021-12, Vol.29, p.e00609, Article e00609
• Main Authors: Boutarfa, B., Gous, M.H., Meradji, H., Boumaza, A., Khenata, R.
• Format: Article
• Language: English
• Subjects: Band gap; Elastic properties; FP-LAPW; Optical properties
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2021.e00609

In this paper we present and discus the structural, elastic, electronic and optical properties of the new ternary alloys Ca0.75Zn0.25S and Ca0.75Zn0.25Se in NaCl (B1) structure using the full potential-linearized augmented plane wave (FP-LAPW) method which is based on the density functional theory (DFT). To perform the structural and elastic calculations, we have used the Wu-Cohen generalized gradient approximation (WC-GGA) as exchange-correlation potential while for the electronic and optical properties, Tran-Blaha modified Becke-Johnson(TB-mBJ) scheme is employed. The study is focused on the variation of a number of properties of binary compounds CaS and CaSe when they are doped with 25% of zinc (Zn). For binary compounds, a good agreement is obtained for most of the properties calculated in this work and those measured experimentally. This study is the first prediction of the structural, elastic electronic and optical properties of ternary alloys Ca0.75Zn0.25S and Ca0.75Zn0.25Se. Both these ternary alloys are mechanically stable and present a semiconducting behavior with a direct band gap contrary to the parent binary compounds CaS and CaSe which have an indirect band gap. Therefore, fast and efficient optoelectronic devices might be manufactured by these new ternary alloys. •Zn doped CaS and CaSe are elastically stable.•These materials have anisotropic nature.•These materials have ionic bonding character.