Journal
JOURNAL OF MATERIALS CHEMISTRY C
Volume 1, Issue 13, Pages 2448-2454Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3tc00639e
Keywords
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Funding
- National Institutes of Health
- National Center for Research Resources
- Department of Energy, Office of Biological and Environmental Research (BER)
- National Center for Research Resources (NCRR), a component of the National Institutes of Health (NIH) [5 P41 RR001209]
- DST, Government of India
- Biomedical Technology Program
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Cu2S and CuS have been under intense scrutiny, with the aim of understanding the relationship between their electronic structures and their commercially important physical properties. Here, X-ray absorption and emission spectroscopic data have been analyzed using a quantitative, molecular orbital (MO) based approach to understand the electronic structure of these two complex systems. Cu2S is shown to have a significant amount of Cu2+ sites and therefore Cu-0 centers. The presence of low-valent Cu is correlated with the electrical conductivity of Cu2S, especially at high temperatures. CuS is shown to have tetrahedral Cu2+ and trigonal Cu1+ sites, with crystal planes that have alternating high and low charge on the Cu centers. This alternating charge density may contribute to internal energy transitions required for photoluminescence properties. The in-depth electronic structure solutions presented here not only solve a complicated much-debated problem, but also demonstrate the strength of a quantitative MO based approach to X-ray spectroscopies.
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