Spectroscopic Properties of Ta Doped NbS By Using First Principles Calculations

EasyChair Preprint 2778

Abstract

For the Ta_xNb_1-xS electronic, optical and structural properties are calculated by using extremely accurate all electrons FP–LAPW [full potential linearized augmented plane wave] method. The lattice constants calculated theoretically are established to be in fine agreement with the values that are measured experimentally. It is established that every one of these compounds is indirect and wide band gap semiconductors and this band gap is to be found at X and M-symmetry point, whereas the band gap decreases from S to Se. Optical properties like imaginary and real components of dielectric functions, extinction coefficients, refractive indices, reflectivities, absorption coefficients, and optical conductivities are also calculated for these compounds. High absorption power and the direct band gap characteristics of these compounds in the UV-Visible energy range indicates that these perovskite structures might be used in optoelectronic and optical devices working in the UV-Visible range of the energy spectrum.

Keyphrases: Structural properties, electronic, optical

@booklet{EasyChair:2778,
  author    = {Sobia Manzoor and Sikander Azam},
  title     = {Spectroscopic Properties of Ta Doped NbS By Using First Principles Calculations},
  howpublished = {EasyChair Preprint 2778},
  year      = {EasyChair, 2020}}