Abstract
Abstract The SnGeS2As4 monolayer was studied by first-principles calculations to estimate its potential for used as photocatalyst in water splitting process. The stability of this structure is confirmed based on the analysis of its phonon dispersion and AIDM simulation. The electronic features including density of state (DOS), band structure, and Bader charge were calculated. These data show the role of each constitute element in the formation of covalent π− and σ−bonds, which play important role in stabilizing the buckled honeycomb structure. Besides, the DOS and band structure also provide information regarding to the high light absorption rate α(ω) of 105–105 cm−1. The positions of valence band maximum (VBM) and conduction band minimum (CBM) are suitable for generation of hydrogen and oxygen gases. The SnGeS2As4 monolayer also has optimal work function 5.16 eV for water splitting process and a rather high solar-to-hydrogen efficiency ηSTH = 13.11%. It is worth to note that SnGeS2As4 monolayers with strains ranging from −2% to 6% are still capable to trigger redox reactions in the water splitting process. Moreover, the tensile trains slightly increase the light absorption rates. Such characteristics not only make SnGeS2As4 monolayer a suitable photocatalyst for water splitting but also ensure its performance in wider range of applications
Published Version
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