DFT Applications in Characterizing Electronic Properties of Cadmium Telluride with Relativistic Effects

被引：1

作者：

Othman, A. P. ^{[1
]}

Gopir, G. K. A. ^{[1
]}

Basri, Hamizah ^{[1
]}

机构：

[1] Univ Kebangsaan Malaysia, Sch Appl Phys, Bangi 43600, Selangor, Malaysia

来源：

SOLID STATE SCIENCE AND TECHNOLOGY XXVI | 2012年 / 501卷

关键词：

Density Functional Theory; Energy Bands; Density Of States; Relativistic Effects; OPTICAL-PROPERTIES; CDTE; CDSE;

D O I：

10.4028/www.scientific.net/AMR.501.357

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A computational study using the density fuctional through linear augmented plane wave (LAPW) and gradient generalized approximation (GGA) methods on the electronic properties of cadmium telluride (CdTe) in two modes namely with relativistic effect and non-relativistic effect is presented. Two electronic properties were obtained and compared between the computation with and without the relativistic effects. Firstly, plots of density of states were produced which were for the total CdTe. The total DOS showed that the conduction band was dominated by the states of Te atom, whereas the valence band is dominated by the states of Cd atom. Secondly, the total band structure plot obtained showed that the direct energy band gap, E-g calculated value with relativistic effect was about 1.0 eV while the non-relativistic effect value was 1.8 eV.

引用

页码：357 / 361

页数：5

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