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

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

doi:10.1063/1.4940722

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

Journal Article · Mon Jan 25 00:00:00 EST 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4940722· OSTI ID:1237018

Yang, Ji -Hui ^[1]; Yin, Wan -Jian ^[2]; Park, Ji -Sang ^[1]; Metzger, Wyatt ^[1]; Wei, Su -Huai ^[3]

National Renewable Energy Lab. (NREL), Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Soochow Univ., Suzhou (China)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Beijing Computational Science Research Center, Beijing (China)

In this study, 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 ptype 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.

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Research Organization:: Arizona State Univ., Tempe, AZ (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0006344; AC36-08GO28308

OSTI ID:: 1237018

Alternate ID(s):: OSTI ID: 1421153

Report Number(s):: DOE-ASU-0006344-8; JAPIAU

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

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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