First-principles calculations of nitrogen-doped antimony triselenide: A prospective material for solar cells and infrared optoelectronic devices

Abstract

This study is focused on calculation of the electronic structure and optical properties of non-metal doped Sb2Se3 using the first-principles method. One and two N atoms are introduced to Sb and Se sites in a Sb2Se3 crystal. When one and two N atoms are introduced into the Sb2Se3 lattice at Sb sites, the electronic structure shows that the doping significantly modifies the bandgap of Sb2Se3 from 1.11 eV to 0.787 and 0.685 eV, respectively. When N atoms are introduced to Se sites, the material shows a metallic behavior. The static dielectric constants ϵ1(0) for Sb16Se24, Sb15N1Se24, Sb14N2Se24, Sb16Se23N1, and Sb16Se22N2 are 14.84, 15.54, 15.02, 18.9, and 39.29, respectively. The calculated values of the refractive index n(0) for Sb16Se24, Sb15N1Se24, Sb14N2Se24, Sb16Se23N1, and Sb16Se22N2 are 3.83, 3.92, 3.86, 4.33, and 6.21, respectively. The optical absorbance and optical conductivity curves of the crystal for N-doping at Sb sites show a significant redshift towards the short-wave infrared spectral region as compared to N-doping at Se sites. The modulation of the static refractive index and static dielectric constant is mainly dependent on the doping level. The optical properties and bandgap narrowing effect suggest that the N-doped Sb2Se3is a promising new semiconductor and can be a replacement for GaSb due to its very similar bandgap and low cost.