SnS is a semiconductor of interest for next-generation thin-film photovoltaic devices. The ground-state phase is layered with an orthorhombic (Pnma) crystal structure. Anisotropy in the electrical properties has been linked to the low performance of SnS solar cells. These factors make a new cubic phase (π-SnS) of immense practical interest. We report the properties of the recently solved crystal structure (P213) of cubic SnS from first-principles. π-SnS is phonon stable, in contrast to the zincblende phase, and lies 2.2 kJ/mol above the ground state. It features an electronic bandgap of 1.7 eV with a chiral modulation of the band-edge states.
Bibliographical noteFunding Information:
This research has been supported by the Royal Society, European Research Council (Grant No. 277757) and the EPSRC (EP/J017361/1, EP/K004956/1, EP/K016288/1, EP/L017792/1, EP/M009580/1, EP/G03768X/1). This work benefitted from access to the SiSu supercomputer at the CSC - IT Center for Science, Finland, via the Partnership for Advanced Computing in Europe (PRACE) initiative (Project no. 13DECI0317, IsoSwitch). Calculations were also performed on the Balena HPC cluster at the University of Bath, which is maintained by the Bath University Computing Services. L.A.B. is an International Research Fellow of the Japan Society of Promotion of Science (JSPS; Grant No. 26.04792).
© 2017 Author(s).
All Science Journal Classification (ASJC) codes
- Materials Science(all)