0000000000048549
AUTHOR
Geoffroy Hautier
showing 2 related works from this author
Engineering half-Heusler thermoelectric materials using Zintl chemistry
2016
In this Review, the structure, bonding and defects of half-Heusler compounds are explained in terms of the framework of Zintl (or valence-precise) chemistry. This deeper understanding of the structure and electronic properties of half-Heusler compounds should aid the design of improved thermoelectric materials.
Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites
2017
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 underlyi…