Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite. Issue 6 (6th July 2017)

• Record Type: Journal Article
• Authors: Wallace, Suzanne K.; Svane, Katrine L.; Huhn, William P.; Zhu, Tong; Mitzi, David B.; Blum, Volker; Walsh, Aron
• Is Part Of: Sustainable energy & fuels. Volume 1:Issue 6(2017)
• Page Start: 1339
• Page End: 1350
• Publication Date: 2017-07-06
• Subjects: Renewable energy sources -- Periodicals; Fuel cells -- Periodicals; Electric batteries -- Periodicals; Electrochemistry -- Periodicals; 660.297
• DOI: 10.1039/c7se00277g
• Languages: English
• ISSNs: 2398-4902

Abstract

Abstract : A search for photoactive ferroelectric minerals reveals three candidates, which are investigated using first-principles materials modelling. Abstract : To build on the success of other mineral systems employed in solar cells, including kesterites (Cu2 ZnSnS4 ) and herzenbergite (SnS), as well as mineral-inspired systems such as lead halide perovskites (CH3 NH3 PbI3 ), we have searched for photoactive minerals with the additional constraint that a polar crystal structure is adopted. Macroscopic electric fields provide a driving force to separate electrons and holes in semiconductor devices, while spontaneous lattice polarisation in polar semiconductors can facilitate microscopic photo-carrier separation to enhance carrier stability and lifetimes. We identify enargite (Cu3 AsS4 ), stephanite (Ag5 SbS4 ), and bournonite (CuPbSbS3 ) as candidate materials and explore their chemical bonding and physical properties using a first-principles quantum mechanical approach.