Carrier and magnetism engineering for monolayer SnS_(2) 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.

Recent progress on discovery of novel phosphors for solid state lighting

Luminescent materials play indispensable roles in many application areas such as lighting,advanced displays,bio-imaging,medical treatments,sensing and detection.Pursuing new luminescent materials with improved or desired properties is an endless mission,driven by increasing demands of advances in technologies and applications.The traditional trial-and-error method,usually based on intensive experiments,cannot search for new materials in a fast and efficient way,therefore alternative model-or theory-based approaches for materials discovery need to be developed.In this work we overviewed several promising methods for screening and discovering novel luminescent materials,including solid state combinatorial chemistry,chemical unit substitution,single particle diagnosis and high-throughput calculations.These methods,having their own merits and demerits,enable to search for new phosphor materials with interesting properties for white light-emitting diodes(wLEDs)rapidly and efficiently.Finally,data-driven discovery of materials is emphasized as a state-of-art approach.