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Title: The role of Sb in solar cell material Cu 2ZnSnS 4

In this paper, based on first-principles calculations we report a possible mechanism of the efficiency improvement of the Sb-doped Cu 2ZnSnS 4 (CZTS) solar cells from the Sb-related defect point of view. Different from Sb in CuInSe 2 which substituted the Cu atomic site and acted as group-13 elements on the Cu-poor growth condition, we find out that Sb prefers to substitute Sn atomic site and acts as group-14 elements on the Cu-poor growth condition in CZTS. At low Sb concentration, Sb Sn produces a deep defect level which is detrimental for the solar cell application. At high Sb concentration, Sb 5s states form an isolated half-filled intermediate band at 0.5 eV above the valence band maximum which will increase the photocurrent as well as the solar cell efficiency.
Authors:
ORCiD logo [1] ;  [2] ;  [2] ;  [3]
  1. Chinese Academy of Sciences, Hefei (China)
  2. Chinese Academy of Sciences, Hefei (China); Univ. of Science and Technology of China, Hefei (China)
  3. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
Publication Date:
Report Number(s):
NETL-PUB-21032
Journal ID: ISSN 2050-7488; JMCAET
Type:
Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Volume: 5; Journal Issue: 14; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry
Research Org:
National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)
Sponsoring Org:
USDOE Office of Fossil Energy (FE)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE
OSTI Identifier:
1346866