Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 45, Issue 51, Pages 27089-27097Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2020.07.052
Keywords
vdW heterostructures; Type-II band alignment; Strain effect; 2D materials; Photocatalytic water splitting
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Funding
- National Natural Science Foundation of China [11574157]
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To efficiently produce green energy and to overcome energy crises and environmental issues, photocatalytic water splitting has become the core heart of recent research. Fabricating heterostructures with type-II band alignment can enhance the photocatalytic activity. By first-principles computations, we study Mo(W)Te-2-As van der Waals (vdW) heterostructures as promising photocatalysts for overall water splitting. The bandgap, band edge position and optical properties can be modified by biaxial strain. With appropriate compressive strain of 2% and 3%, the WTe2-As heterostructures show transition from type-I to type-II band alignment, which could slow down electron-hole pair recombination. Compared with Mo(W)Te-2 and As monolayers, the band edge of Mo(W)Te-2-As heterostructures is on favorable positions for straddling the water redox potentials. Moreover, Mo(W)Te-2-As heterostructures fascinatingly show strong absorption peaks in both visible and near ultra-violet region, making them promising candidates for overall water splitting photocatalysts. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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