Hybrid Density Functional Study of Au 2 Cs 2 I 6, Ag 2 GeBaS 4, Ag 2 ZnSnS 4, and AgCuPO 4 for the Intermediate Band Solar Cells

Murugesan Rasukkannu, Dhayalan Velauthapillai and Ponniah Vajeeston
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Murugesan Rasukkannu: Department of Computing, Mathematics and Physics, Western Norway University of Applied Sciences, Inndalsveien 28, 5063 Bergen, Norway
Dhayalan Velauthapillai: Department of Computing, Mathematics and Physics, Western Norway University of Applied Sciences, Inndalsveien 28, 5063 Bergen, Norway
Ponniah Vajeeston: Department of Chemistry, Center for Materials Science and Nanotechnology, University of Oslo, Box 1033, Blindern, N-0315 Oslo, Norway

Energies, 2018, vol. 11, issue 12, 1-18

Abstract: We present a comprehensive investigation of the structural, electronic, mechanical, and optical properties of four promising candidates, namely Au 2 Cs 2 I 6 , Ag 2 GeBaS 4 , Ag 2 ZnSnS 4 , and AgCuPO 4 , for application in photovoltaic devices based on intermediate band (IB) cells. We perform accurate density functional theory calculations by employing the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06). Calculations reveal that IBs are present in all proposed compounds at unoccupied states in the range of 0.34–2.19 eV from the Fermi level. The structural and mechanical stability of these four materials are also systematically investigated. Additional peaks are present in the optical spectra of these compounds, as characterised by a broadened energy range and high intensity for light absorption. Our findings, as reported in this work, may provide a substantial breakthrough on the understanding of these materials, and thus help the design of more efficient IB solar devices.

Keywords: HSE06; intermediate band; bulk IB solar cell materials; PV materials; hybrid density functional (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2018
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