Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states

Badehian, H A; Salehi, H; Farbod, M

doi:10.18869/acadpub.ijpr.15.1.1

Ab-initio investigation of structural, electronic and optical properties BSb compound in bulk and surface (110) states

Authors

H A Badehian

H Salehi

M Farbod

https://doi.org/10.18869/acadpub.ijpr.15.1.1

Abstract

In recent work the structural, electronic and optical properties of BSb compound in bulk and surface (110) states have been studied. Calculations have been performed using Full-Potential Augmented Plane Wave (FP-LAPW) method by WIEN2k code in Density Functional Theory (DFT) framework. The structural properties of the bulk such as lattice constant, bulk module and elastic constants have been investigated using four different approximations. The band gap energy of the bulk and the (110) surface of BSb were obtained about 1.082 and 0.38 eV respectively. Moreover the surface energy, the work function, the surface relaxation, surface state and the band structure of BSb (110) were investigated using symmetric and stoichiometric 15 layers slabs with the vacuum of 20 Bohr. In addition, the real and imaginary parts of the dielectric function of the bulk and the BSb (110) slab were calculated and compared to each other. Our obtained results have a good agreement with the available results.

Keywords

DFT

FP-LAPW

BSb

surface energy

work function

Optical properties

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