Electronic Structure and Defect Physics of Tin Sulfides: SnS,Sn2S3, andSn

Lately binary tin sulfides, being composed of inexpensive earth-abundant elements, have come under intense scrutiny for applications spanning photovoltaics, thermoelectrics, valleytronics, batteries, and photocatalysis. The authors use first-principles methods to examine these materials' point defects, which can play crucial roles in electronic applications. This comprehensive study expands the technological horizons for the tin sulfides, particularly the less-studied Sn${}_{2}$S${}_{3}$, which is predicted to support either $p$-type or $n$-type doping---a coveted property.