期刊
ADVANCED SCIENCE
卷 4, 期 9, 页码 -出版社
WILEY
DOI: 10.1002/advs.201700080
关键词
band engineering; chalcopyrites; local bond influence; photovoltaics; thermoelectrics
资金
- DFG via GrK (Research training group) [2204]
- Walloon Region [1117545]
- FRS-FNRS [2.5020.11]
Quaternary chalcopyrites have shown to exhibit tunable band gaps with changing anion composition. Inspired by these observations, the underlying structural and electronic considerations are investigated using a combination of experimentally obtained structural data, molecular orbital considerations, and density functional theory. Within the solid solution Cu2ZnGeS4-xSex, the anion bond alteration parameter changes, showing larger bond lengths for metal-selenium than for metal-sulfur bonds. The changing bonding interaction directly influences the valence and conduction band edges, which result from antibonding Cu-anion and Ge-anion interactions, respectively. The knowledge of the underlying bonding interactions at the band edges can help design properties of these quaternary chalcopyrites for photovoltaic and thermoelectric applications.
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