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

Abstract:

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, Eg calculated value with relativistic effect was about 1.0 eV while the non-relativistic effect value was 1.8 eV.

• Periodical: Advanced Materials Research (Volume 501)
• Pages: 357-361
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.501.357
• Online since: April 2012
• Authors: Ahmad Puaad Othman, G.K.A. Gopir, Hamizah Basri
• Keywords: Density Function Theory (DFT), Density of States (DOS), Energy Band, Relativistic Effects

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