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Ternary chalcogenides XGaS 2 (X = Ag or Cu) for photocatalytic hydrogen generation from water splitting under irradiation of visible light
Author(s) -
Liu YuLiang,
Yang ChuanLu,
Wang MeiShan,
Ma XiaoGuang,
Yi YouGen
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26166
Subject(s) - water splitting , photocatalysis , orthorhombic crystal system , photocatalytic water splitting , ternary operation , band gap , visible spectrum , materials science , hydrogen production , hydrogen , chemistry , photochemistry , crystal structure , optoelectronics , crystallography , catalysis , biochemistry , organic chemistry , computer science , programming language
Ternary chalcogenide silver gallium sulfide (AgGaS 2 ), which has an orthorhombic structure, was already synthesized. However, the feasibility of using the crystal for hydrogen production through photocatalytic water splitting has not been explored. Here, we systematically investigated the structural, electronic, optical, and transport properties of XGaS 2 (X = Ag or Cu) with orthorhombic structure by using the first principles calculations. The band alignments indicate that all calculated absolute potentials of the valence and conduction band edges met the requirement of photocatalytic water splitting reaction. The presence of 2.64 and 2.56 eV direct band energy gaps and obvious optical absorption within the visible light range imply that XGaS 2 can correspond to solar light. Moreover, the large electron mobility and the obvious differences between electron mobility and hole mobility were identified in XGaS 2 structures, which is beneficial to the photocatalytic performance of the water splitting reaction. The present findings can provide a helpful reference for developing novel photocatalytic materials with XGaS 2 for hydrogen generation from water splitting under irradiation of visible light.