Chemical design of earth-abundant antimony-based photovoltaics Ruiqi Wu, Alex M. Ganose Department of Chemistry, Molecular Sciences Research Hub, White City Campus, Imperial College London, Wood Lane, London, UK New cost-effective photovoltaics are urgently needed to reach the UK’s renewable energy targets. Recently, lead halide perovskites have emerged as a remarkably efficient class of absorbers but are limited by their poor stability and inclusion of toxic lead. Antimony-based materials show promise as photovoltaics due to their dispersive lone- pair states that confer many similar properties to their lead counterparts including strong optical absorption and small effective masses. Furthermore, antimony is non-toxic and non-bio accumulating thereby reducing potential regulatory and environmental barriers to commercialisation. In this work, we use rational chemical design to propose a new earth-abundant antimony-based material with ideal properties for use in solar cell applications. Using relativistic density functional theory calculations, we highlight its favourable optoelectronic properties and high predicted device performance. First principles defects calculations reveal the material does not possess any deep trap states and should therefore not suffer voltage losses from non-radiative recombination.
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