First-principles study of roles of Cu and Cl in polycrystalline CdTe
Abstract
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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- Arizona State Univ., Tempe, AZ (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1237018
- Alternate Identifier(s):
- OSTI ID: 1421153
- Report Number(s):
- DOE-ASU-0006344-8
Journal ID: ISSN 0021-8979; JAPIAU
- Grant/Contract Number:
- EE0006344; AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 119; Journal Issue: 4; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 14 SOLAR ENERGY; interstitial defects; II-VI semiconductors; doping; dangling bonds; vacancies
Citation Formats
Yang, Ji -Hui, Yin, Wan -Jian, Park, Ji -Sang, Metzger, Wyatt, and Wei, Su -Huai. First-principles study of roles of Cu and Cl in polycrystalline CdTe. United States: N. p., 2016.
Web. doi:10.1063/1.4940722.
Yang, Ji -Hui, Yin, Wan -Jian, Park, Ji -Sang, Metzger, Wyatt, & Wei, Su -Huai. First-principles study of roles of Cu and Cl in polycrystalline CdTe. United States. https://doi.org/10.1063/1.4940722
Yang, Ji -Hui, Yin, Wan -Jian, Park, Ji -Sang, Metzger, Wyatt, and Wei, Su -Huai. Mon .
"First-principles study of roles of Cu and Cl in polycrystalline CdTe". United States. https://doi.org/10.1063/1.4940722. https://www.osti.gov/servlets/purl/1237018.
@article{osti_1237018,
title = {First-principles study of roles of Cu and Cl in polycrystalline CdTe},
author = {Yang, Ji -Hui and Yin, Wan -Jian and Park, Ji -Sang and Metzger, Wyatt and Wei, Su -Huai},
abstractNote = {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.},
doi = {10.1063/1.4940722},
journal = {Journal of Applied Physics},
number = 4,
volume = 119,
place = {United States},
year = {Mon Jan 25 00:00:00 EST 2016},
month = {Mon Jan 25 00:00:00 EST 2016}
}
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