Density functional theory study on electronic and photocatalytic properties of orthorhombic AgInS2
Review articleOpen access
Jianjun Liu - No affiliation found
2014/08/01 Full-length article DOI: 10.1016/j.commatsci.2014.05.010
Journal: Computational Materials Science
Highlights•Band gap of AgInS2 is calculated accurately based on B3LYP hybrid functional.•AgInS2 has strong oxidation and reduction ability under visible light irradiation.•The distortion of AgS4, InS4 tetrahedra promotes the separation of electron–hole pairs.•The lighter effective masses facilitate the migration of photogenerated carriers.
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