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The complex defect chemistry of antimony selenide

DOI: 10.1039/C9TA02022E DOI Help

Authors: Christopher N. Savory (University College London) , David O. Scanlon (University College London; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Materials Chemistry A

State: Published (Approved)
Published: April 2019

Open Access Open Access

Abstract: Antimony Selenide, Sb2Se3, is a highly promising solar absorber material with excellent optoelectronic properties; solar cell efficiencies are now poised to exceed 10%, after a rapid rise over the past few years. However, the open-circuit voltage (Voc) of most cells remains low, and such a high Voc deficit, along with defect spectroscopy studies, suggest that recombination via deep trap states may be a limiting factor. A comprehensive study of all the intrinsic defects in Sb2Se3 is warranted -- in this article, we calculate the formation energies and transition levels of these defects using hybrid Density Functional Theory. Our results demonstrate that cation-anion antisite defects have low formation energies, and possess multiple mid-gap transition levels, making them the most likely candidates for previously observed trap states, and possible recombination centres. Suppressing these dominant defects will be crucial for future cell development -- thus we also present potential methods to counteract their detrimental effects and allow further improvement in efficiencies.

Subject Areas: Chemistry


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