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 5s2 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.
Bibliographical noteFunding Information:
The simulations performed in this work benefited from membership of the UKs HPC Materials Chemistry Consortium, which is funded by EPSRC grant EP/L000202. R.X.Y. is funded by ERC Starting Grant No. 277757 and K.T.B. is funded by the EPSRC grant EP/M009580/1. A.W. acknowledges support from the Royal Society. Data access statement: The equilibrium crystal structures and surface terminations described in this work are available in an on-line repository: https://github.com/WMD-group/Crystal_Structures
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Physical and Theoretical Chemistry