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A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination

Abstract

The native point defects in the earth-abundant solar material Cu2SnS3 are studied using the hybrid functional. To generate more accurate formation energies of defects, the extended FNV (Freysoldt, Neugebauer, and Van de Walle) method is used for finite-size corrections in the charged supercell calculations. According to the calculated defect energetics, it is found that the usual experimental conditions can lead to abundant deep centers which deteriorate the solar cell performance. To reduce the carrier recombination caused by the deep centers, the Sn-rich and S-poor conditions should be attempted. The present calculations also give satisfactory explanations for a recent experimental work on the defect levels in Cu2SnS3.

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Publication details

The article was received on 09 Oct 2017, accepted on 10 Nov 2017 and first published on 10 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06891C
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination

    P. Guan and Z. Liu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06891C

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