Journal
APPLIED PHYSICS LETTERS
Volume 100, Issue 6, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3682503
Keywords
copper compounds; crystal structure; density functional theory; energy gap; solar cells; vacancies (crystal)
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Funding
- U.S. DOE EERE [DE-AC36-08GO28308]
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The crystal and electronic band structures of CuxS(1.25 < x <= 2) are systematically studied using the density-functional theory method. For Cu2S, all the three chalcocite phases, i.e., the low-chalcocite, the high-chalcocite, and the cubic-chalcocite phases have direct band gaps around 1.3-1.5 eV, with the low-chalcocite being the most stable one. However, Cu vacancies can form spontaneously in these compounds, causing instability of Cu2S. We find that under Cu-rich condition, the anilite Cu1.75S is the most stable structure. It has a predicted band gap of 1.4 eV and could a promising solar cell absorber. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3682503]
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