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α- and β-Ag4P2S7: Two Semiconductors with Promising Photocatalytic Hydrogen Production Based on a Density Functional
Jianghe Feng1,2, Chen Long2, Li-Jia Yao1
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, People's Republic of China.
Abstract:
Herein, a new chiral compound with short Ag-Ag distances, namely, β-Ag4P2S7 (P3121), has been discovered by a solid-state method. Density functional theory (DFT) calculations show that both α and β phases exhibit suitable band gaps, low reduction potentials, and large visible-light absorption coefficients, as well as excellent band edges for carrier separation, suggesting their promising application in photocatalytic hydrogen production.
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