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RESEARCH PRODUCT
Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites
Wolfgang TremelWolfgang G. ZeierChristophe P. HeinrichAnna MiglioGeoffroy Hautiersubject
Materials sciencechalcopyritesBand gapGeneral Chemical Engineeringband engineeringGeneral Physics and AstronomyMedicine (miscellaneous)Mineralogy02 engineering and technology010402 general chemistry01 natural sciencesBiochemistry Genetics and Molecular Biology (miscellaneous)Thermoelectric effectGeneral Materials ScienceMolecular orbitalValence (chemistry)Full PaperGeneral EngineeringFull Papers021001 nanoscience & nanotechnologyAntibonding molecular orbitalThermoelectric materials0104 chemical sciencesBond lengthphotovoltaicsChemical physicsDensity functional theory0210 nano-technologylocal bond influencethermoelectricsdescription
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-x Se x , 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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-02-10 | Advanced Science |