Assessment of Band gaps for Alkaline-Earth Chalcogenides using Improved Tran Blaha-modified Becke Johnson Potential

被引：2
|
作者：
Yedukondalu, N. [1 ]
LavanyaKunduru [1 ]
RakeshRoshan, S. C. [1 ]
Sainath, M. [1 ]
机构：
[1] Rajiv Gandhi Univ Knowledge Technol, Basar, Telangana, India
来源：
62ND DAE SOLID STATE PHYSICS SYMPOSIUM | 2018年 / 1942卷
关键词：
OPTICAL-ABSORPTION;
D O I：
10.1063/1.5028945
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Assessment of band gaps for nine alkaline-earth chalcogenides namely MX (M = Ca, Sr, Ba and X = S, Se Te) compounds are reported using Tran Blaha-modified Becke Johnson (TB-mBJ) potential and its new parameterization. From the computed electronic band structures at the equilibrium lattice constants, these materials are found to be indirect band gap semiconductors at ambient conditions. The calculated band gaps are improved using TB-mBJ and its new parameterization when compared to local density approximation (LDA) and Becke Johnson potentials. We also observe that TB-mBJ new parameterization for semiconductors below 7 eV reproduces the experimental trends very well for the small band gap semiconducting alkaline-earth chalcogenides. The calculated band profiles look similar for MX compounds (electronic band structures are provided for BaS for representation purpose) using LDA and new parameterization of TB-mBJ potentials.
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页数：4
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