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

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.
 [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:
Report Number(s):
Journal ID: ISSN 0021-8979; JAPIAU
Grant/Contract Number:
EE0006344; AC36-08GO28308
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 4; Journal ID: ISSN 0021-8979
American Institute of Physics (AIP)
Research Org:
Arizona State Univ., Tempe, AZ (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
36 MATERIALS SCIENCE; 14 SOLAR ENERGY; interstitial defects; II-VI semiconductors; doping; dangling bonds; vacancies
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1421153