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Title: 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:
 [1];  [2];  [1];  [1];  [3]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States); Soochow Univ., Suzhou (China)
  3. 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:
Journal Article: 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},
url = {https://www.osti.gov/biblio/1237018}, journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 4,
volume = 119,
place = {United States},
year = {2016},
month = {1}
}

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Cited by: 7 works
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    Works referencing / citing this record:

    Point defect engineering in thin-film solar cells
    journal, June 2018


    Point defect engineering in thin-film solar cells
    journal, June 2018


    Energetics and Electronic Properties of Interstitial Chlorine in CdTe
    journal, October 2018


    Overcoming Carrier Concentration Limits in Polycrystalline CdTe Thin Films with In Situ Doping
    journal, September 2018


    Direct Thermal Growth of Large Scale Cl-doped CdTe Film for Low Voltage High Resolution X-ray Image Sensor
    journal, October 2018


    Self-compensation in chlorine-doped CdTe
    journal, June 2019


    Defect interactions and the role of complexes in the CdTe solar cell absorber
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    High p-type doping, mobility, and photocarrier lifetime in arsenic-doped CdTe single crystals
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    Review on first-principles study of defect properties of CdTe as a solar cell absorber
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