Electronic Properties of Janus TMD WSSe/WX2 (X = S, Se) Heterostructure by External Strain: A Hybrid Functional Study
Source abstract
Abstract
Harvesting solar energy for artificial photosynthesis is an emerging field in alternative energy research. In this work, the structural, electronic, and optical properties of WX 2 (X = S, Se)/WSSe heterostructures were systematically studied. Based on the computation results, these heterostructures outperform the isolated WSSe or WX 2 monolayers in terms of photocatalytic performance. A type-II band alignment is present in both of the investigated heterostructures, which encourages the spatial separation of photogenerated carriers and raises the total photocatalytic efficiency. Remarkably, band gap alterations in the 0.2–2.0 eV range can be promoted by applying strain-engineering modulation, which allows for well-tuned electrical features. Through methodical research, the tunable bandgap and integrated electric field produced by the dipole moment under strain of the WSSe/WX 2 (X = S, Se) heterostructure with various stacking configurations can be utilized as exceptional photocatalysts for water splitting even in the presence of infrared light. Our calculation results reveal that 2D WSSe/WX 2 is a promising candidate for electronics, optoelectronics, and photocatalytic water-splitting applications.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Perovskite Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Chemical Safety, SINOPEC Research Institute of Safety Engineering Co. Ltd., Qingdao 266000, China
School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China
Key Laboratory of Optoelectronic Technology and System (Ministry of Education), College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China
Hubei Key Laboratory of Electronic Manufacturing and Packaging Integration, Wuhan University, Wuhan 430072, China
Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
State Key Laboratory of Tribology in Advanced Equipment, Department of Mechanical Engineering, Tsinghua University, Beijing 100084, China
Beijing Institute of Space Science and Technology Information, Beijing 100072, China
Department of Engineering, Cambridge University, Cambridge CB2 1PZ, U.K.
Funding
Natural Science Foundation of Chongqing Municipality · Natural Science Foundation of Hubei Province · Wuhan University · Xiangyang Science and Technology Project
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