First-principles study of roles of Cu and Cl in polycrystalline CdTe

Yang, Ji-Hui; Park, Ji-Sang; Metzger, Wyatt; Yin, Wan-Jian; Wei, Su-Huai

doi:10.1063/1.4940722

First-principles study of roles of Cu and Cl in polycrystalline CdTe

Journal Article · Thu Jan 28 04:00:00 EST 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4940722· OSTI ID:22494953

Yang, Ji-Hui; Park, Ji-Sang; Metzger, Wyatt ^[1]; Yin, Wan-Jian ^[1]; Wei, Su-Huai ^[1]

National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

Cu and Cl treatments are important processes to achieve high efficiency polycrystalline cadmium telluride (CdTe) solar cells, thus it will be beneficial to understand the roles they play in both bulk CdTe and CdTe grain boundaries (GBs). Using first-principles calculations, we systematically study Cu and Cl-related defects in bulk CdTe. We find that Cl has only a limited effect on improving p-type doping and too much Cl can induce deep traps in bulk CdTe, whereas Cu can enhance p-type doping of bulk CdTe. In the presence of GBs, we find that, in general, Cl and Cu will prefer to stay at GBs, especially for those with Te-Te wrong bonds, in agreement with experimental observations.

OSTI ID:: 22494953

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 4 Vol. 119; ISSN JAPIAU; ISSN 0021-8979

Country of Publication:: United States

Language:: English

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