Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S1-x Se x ) m Solid Solutions for Energy Applications.

ABSTRACT: The tin sulfides and selenides have a range of applications spanning photovoltaics and thermoelectrics to photocatalysts and photodetectors. However, significant challenges remain to widespread use, including electrical and chemical incompatibilities between SnS and device contact materials and the environmental toxicity of selenium. Solid solutions of isostructural sulfide and selenide phases could provide scope for optimizing physical properties against sustainability requirements, but this has not been comprehensively explored. This work presents a detailed modeling study of the Pnma and rocksalt Sn(S1-x Se x ), Sn(S1-x Se x )2, and Sn2(S1-x Se x )3 solid solutions. All four show an energetically favorable and homogenous mixing at all compositions, but rocksalt Sn(S1-x Se x ) and Sn2(S1

SUBMITTER: Gunn DSD 

PROVIDER: S-EPMC7011755 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature