Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites

被引：45

作者：

Miglio, Anna ^{[1
]}

Heinrich, Christophe P. ^{[2
]}

Tremel, Wolfgang ^{[2
]}

Hautier, Geoffroy ^{[1
]}

Zeier, Wolfgang G. ^{[3
]}

机构：

[1] Catholic Univ Louvain, IMCN, B-1348 Louvain La Neuve, Belgium

[2] Johannes Gutenberg Univ Mainz, Inst Anorgan & Analyt Chem, Duesbergweg 10-14, D-55099 Mainz, Germany

[3] Justus Liebig Univ Giessen, Phys Chem Inst, Heinrich Buff Ring 17, D-35392 Giessen, Germany

来源：

ADVANCED SCIENCE | 2017年 / 4卷 / 09期

关键词：

band engineering; chalcopyrites; local bond influence; photovoltaics; thermoelectrics; TOTAL-ENERGY CALCULATIONS; P-D HYBRIDIZATION; THERMOELECTRIC PROPERTIES; PLANE-WAVE; ELECTRONIC-PROPERTIES; STRUCTURAL DISORDER; SEMICONDUCTORS; CRYSTAL; SERIES; VISUALIZATION;

D O I：

10.1002/advs.201700080

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：7

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