title: Assessment of Hybrid Organic-Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications.
abstract: Hybrid organic-inorganic solar absorbers are currently the subject of intense interest; however, the highest-performing materials contain Pb. Here we assess the potential of three Sb-based semiconductors: (i) Sb2S3, (ii) Cs2Sb8S13, and (iii) (CH3NH3)2Sb8S13. While the crystal structure of Sb2S3 is composed of 1D chains, 2D layers are formed in the ternary cesium and hybrid methylammonium antimony sulfide compounds. In each case, a stereochemically active Sb 5s(2) lone pair is found, resulting in a distorted coordination environment for the Sb cations. The bandgap of the binary sulfide is found to increase, while the ionization potential also changes, upon transition to the more complex compounds. Based on the predicted electronic structure, device configurations are suggested to be suitable for photovoltaic applications.
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath , Bath BA2 7AY, United Kingdom.
authors.forename: Ruo Xi
authors.initials: RX
authors.lastname: Yang
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath , Bath BA2 7AY, United Kingdom.
authors.forename: Keith T
authors.initials: KT
authors.lastname: Butler
authors.affiliation: Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath , Bath BA2 7AY, United Kingdom.|Global E3 Institute and Department of Materials Science and Engineering, Yonsei University , Seoul 120-749, Korea.
authors.forename: Aron
authors.initials: A
authors.lastname: Walsh
keywords: organic−inorganic solar absorbers; perovskites; semiconductors; solar cells