First-Principles Calculations of the Structural, Electronic, Optical and Mechanical Properties of CdS, CdSe and CdTe

Abstract:

The structural, electronic, optical and elastic properties of zinc-blende compounds (CdX, X = S, Se and Te), were studied using full-potential augmented plane wave plus local orbitals method (FP-LAPW+ lo) within density functional theory, using generalized gradient approximation (GGA). Geometrical optimization of the unit cell (lattice constant, bulk modulus and its pressure derivative) is in good agreement with experimental data. Results for band structures, density of states, and elastic constants (C₁₁, C₁₂ and C₄₄) are presented. We also report our results on optical properties like the complex dielectric functions and the refractive index (n) of these compounds. Our results are in reasonable agreement with the available theoretical and experimental data.

• Periodical: Advanced Materials Research (Volume 665)
• Pages: 302-306
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.665.302
• Online since: February 2013
• Authors: Sheetal Sharma, Ajay Singh Verma
• Keywords: Band Structure, Density Function Theory (DFT), Elastic Constants

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