Journalartikel
Autorenliste: Miglio, Anna; Heinrich, Christophe P.; Tremel, Wolfgang; Hautier, Geoffroy; Zeier, Wolfgang G.
Jahr der Veröffentlichung: 2017
Zeitschrift: Advanced Science
Bandnummer: 4
Heftnummer: 9
eISSN: 2198-3844
Open Access Status: Gold
DOI Link: https://doi.org/10.1002/advs.201700080
Verlag: Wiley
Abstract:
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.
Zitierstile
Harvard-Zitierstil: Miglio, A., Heinrich, C., Tremel, W., Hautier, G. and Zeier, W. (2017) Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites, Advanced Science, 4(9), Article 1700080. https://doi.org/10.1002/advs.201700080
APA-Zitierstil: Miglio, A., Heinrich, C., Tremel, W., Hautier, G., & Zeier, W. (2017). Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites. Advanced Science. 4(9), Article 1700080. https://doi.org/10.1002/advs.201700080
Schlagwörter
band engineering; chalcopyrites; local bond influence; P-D HYBRIDIZATION; PLANE-WAVE; STRUCTURAL DISORDER; THERMOELECTRIC PROPERTIES
