Carrier and magnetism engineering for monolayer SnS2 by high throughput first-principles calculations*

Two-dimensional (2D) semiconducting tin disulfide (SnS 2 ) has been widely used for optoelectronic applications. To functionalize SnS 2 for extending its application, we investigate the stability, electronic and magnetic properties of substitutional doping by high throughput first-principles calculations. There are a lot of elements that can be doped in monolayer SnS 2 . Nonmetal in group A can introduce p-type and n-type carriers, while most metals in group A can only lead to p-type doping. Not only 3d, but also 4d and 5d transition metals in groups VB to VIIIB9 can introduce magnetism in SnS 2 , which is potentially applicable for spintronics. This study provides a comprehensive view of functionalization of SnS 2 by substitutional doping, which will guide further experimental realization.