A Comprehensive Study on Electronic Structure and Optical Properties of the A3(SF)2(a=Hg, Pb)

EasyChair Preprint 2739

Abstract

Here we reported the electronic and optical properties for cubic phase A₃(SF)₂ where (A=Hg, Pb)  under the precise density functional theory (DFT) by using the accurate Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ) as an exchange-correlation functional. In this work, we for the first time investigated all the optical and electronic properties of A₃(SF)₂. The real and imaginary dielectric functions were explored along with optical absorption coefficient, reflectivity, energy loss function, refractive index and extinction coefficient. We demonstrated the direct and indirect bandgap nature of these materials. Our investigation explained that the two materials sustain their positive value of the refractive index and thus are non-negative index metamaterials.

Keyphrases: DFT, Optical properties, TB-mBJ, WIEN2k., electronic band structure

@booklet{EasyChair:2739,
  author    = {Salman Khan and Sikander Azam and Muhammad Irfan and Muhammad Farooq Nasir and Amin Ur Rahman},
  title     = {A Comprehensive Study on Electronic Structure and Optical Properties of the A3(SF)2(a=Hg, Pb)},
  howpublished = {EasyChair Preprint 2739},
  year      = {EasyChair, 2020}}