A theoretical study on the B3 phases of ZnSe: Structural and electronic properties

被引:5
作者
Kabita, Khoirom [1 ]
Sharma, B. Indrajit [1 ]
机构
[1] Assam Univ, Dept Phys, Silchar 788011, India
来源
PRAMANA-JOURNAL OF PHYSICS | 2017年 / 89卷 / 01期
关键词
Density functional theory; localized density approximation; generalized gradient approximation; modified Becke-Johnson-generalized gradient approximation; energy band gap; density of states; HIGH-PRESSURE;
D O I
10.1007/s12043-017-1405-0
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A theoretical study on the structural stability and electronic properties of ZnSe is performed using the localized density approximation (LDA), generalized gradient approximation (GGA) and modified BeckeJohnson (mBJ) with Purdew-Burke-Ernzerhof (PBE-GGA) as the exchange correlation potential using full potential linearized augmented plane-wave method of density functional theory (DFT). The electronic structure calculation using the three approximations show that the LDA and the GGA methods underestimated the band gap while the band gap predicted by the mBJ is closer to the experimental result. The mBJ-GGA calculation shows a direct band-gap semiconductor of 2.5 eV. The total and partial densities of states of ZnSe are determined to study the energy band diagram.
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页数:4
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