期刊
IEEE JOURNAL OF PHOTOVOLTAICS
卷 6, 期 2, 页码 562-570出版社
IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
DOI: 10.1109/JPHOTOV.2016.2521488
关键词
Computational modeling; crystalline materials; photovoltaic cells; solar energy; thin-film devices
资金
- Department of Energy through the Bay Area Photovoltaic Consortium [DE-EE0004946]
- National Science Foundation [CHE-1230615]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1230615] Funding Source: National Science Foundation
Cu2ZnSnS4 (CZTS) is a highly promising absorber material for efficient and low-cost solar cells. In a cost-effective method of production of high-quality CZTS, nanocrystals of precursor compounds, solved in an amine solution, are deposited on a substrate and sulfurized. This can generally lead to considerable residual carbon in the final samples, in the form of separate amorphous layers as observed experimentally, but also incorporated in the CZTS matrix. In this study, preferred configurations, bonding characteristics, formation energies, and ionization levels of carbon-related defects in CZTS are calculated, including interstitials, single-and double-carbon antisites, and complexes of those with intrinsic defects. For different growth conditions of carbon, the set of dominant defects is determined, and the resulting total carbon concentrations are discussed with respect to experimental values.
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