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Ministry of Land and Resources of the People's Republic of China, MLR: KLRM-KF201802
Consejo Nacional de Ciencia y Tecnología, CONACYT: CB-A1-S-8817
Generically Dependent Continuant
Anhui University of Science and Technology, AUST
RDF description of Using van der Waals heterostructures based on two-dimensional InSe-XS2(X = Mo, W) as promising photocatalysts for hydrogen production - http://orbis.uaslp.mx/vivo/individual/scopus6545
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Calculations; Energy gap; Hydrogen production; Infrared devices; Light absorption; Optoelectronic devices; Van der Waals forces; Water absorption; Absorption abilities; Conduction-band minimum; First-principles calculation; Neutral environment; Photocatalytic application; Two-dimensional materials; Valence-band maximums; Visible and near infrared; Heterojunctions
Using van der Waals heterostructures based on two-dimensional InSe-XS2(X = Mo, W) as promising photocatalysts for hydrogen production
The theoretical construction of two-dimensional materials for the generation of van der Waals heterostructures is extensively used as a fascinating means for designing novel nanoelectronic and optoelectronic devices. Herein, using first-principles calculations, we systematically investigate the new InSe-XS2(X = Mo, W) vdW heterojunction. Our results indicate that InSe-MoS2and InSe-WS2vdW heterojunctions possess direct band gaps of 1.48 and 1.421 eV, respectively. The reduction/oxidation potentials of water are within the valence-band maximum (VBM) and the conduction-band minimum (CBM) (VBM/CBM) of the InSe-XS2(X = Mo, W) vdW heterojunctions, showing significant potential for photocatalytic applications. The band gaps and band edge positions of the computed heterojunctions in a neutral environment meet the requirement for water splitting. Moreover, the results for InSe-XS2(X = Mo, W) vdW heterojunctions show an enhanced optical absorption and suitable CBM positions with respect to the water potential reduction. Our results indicate that InSe-XS2(X = Mo, W) heterojunctions have stronger driving force for the hydrogen evolution reaction. In addition, biaxial strain can effectively modify the band gap values. Outstanding visible and near-infrared light absorption abilities from ∼400 to around 1400 nm guide the InSe-MoS2vdW heterojunction to promising applications in photovoltaics. © The Royal Society of Chemistry 2020.