Open AccessAssessment of Hybrid Organic–Inorganic Antimony Sulfides for Earth-Abundant Photovoltaic Applications
Author(s) -
Ruoxi Yang,
Keith T. Butler,
Aron Walsh
Publication year - 2015
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.5b02555
Subject(s) - antimony , lone pair , ternary operation , sulfide , band gap , caesium , photovoltaic system , materials science , crystal structure , semiconductor , inorganic chemistry , chemistry , chemical physics , crystallography , optoelectronics , molecule , organic chemistry , ecology , computer science , biology , programming language
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.
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