Dielectric-dependent hybrid functional calculations on the electronic band gap of 3d transition metal doped SnS2 and their optical properties

Abstract

This paper is a computational investigation of the electronic band gap and optical properties of SnS2 and 3d-series transition metal doped SnS 2 systems. The SnS 2 crystal is a nonmagnetic indirect band gap semiconductor both in bulk and in the monolayer limit. The transition metal substitution at Sn site induces magnetism inside the crystal. Therefore studying its doping by 3d-series transition metals is essential from an application perspective. We use the dielectric dependent hybrid functionals of ab initio calculations for computing the electronic band gap. The dielectric-dependent hybrid computations rely on the electronic static dielectric constant. In these calculations, we iteratively update the dielectric constant and exchange parameter from one another until the convergence. As a result, we present a range of possible band gap values. Specifically, we determine the lower and upper bounds of possible experimental band gap values for all these doped systems. Further, we explore the optical properties of each doped system in the monolayer and bulk forms. We discuss the absorption spectra, optical constants, and exciton binding energy of all the doped systems. We conclude that the transition metal doped SnS 2 is a good candidate for optoelectronic device applications.