Possible indirect to direct bandgap transition in SnS 2 via nickel doping
Journal
Chemical Physics
Journal Volume
522
Pages
59-64
Date Issued
2019
Author(s)
Sainbileg, B.
Abstract
Direct bandgap semiconductors play a critical role in optoelectronics. In this regard, SnS 2 is a two-dimensional (2D) layered semiconductor which has ignited intensive attention due to its semiconducting nature and nontoxicity. The pristine SnS 2 , however, has an indirect bandgap. For a more widespread use, it is highly desired to translate SnS 2 into direct bandgap semiconductors by controlling external parameters. Utilizing first-principles calculation methods with HSE hybrid functional, we show the possibility of indirect to direct bandgap transition in SnS 2 single layer via nickel (Ni) doping. A substitutional Ni-dopant on the tin site of SnS 2 generates new band lines at the bottom of the conduction band due to strong orbital hybridization with states of its nearby sulfur atoms. Consequently, the direct bandgap can be achieved in SnS 2 ; moreover, the bandgap size is narrowed as the number of Ni-dopants increases.
Type
journal article