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• W3193649790 abstract "The assembling of two dimensional (2D) materials via van der Waals (vdW) interactions is significantly gaining tremendous attention in emerging nanoelectronics and nanotechnology. The hybrid density functional calculations are used to investigate the structural, electronic, optical properties and photocatalytic activity of the designed vdW heterostructure of transition metal dichalcogenides MX 2 (M Mo, W; X S, Se) and boron pnictides BY (Y As, P) monolayers. The structural studies show that the feasible stacking geometry of all heterobilayers are energetically stable, and the commensurate geometry is further confirmed by dynamical and thermal stability. A direct type-II (type-I) band alignment is demonstrated in BY-MX 2 (BAs-WSe 2 and BP-WS 2 ) heterobilayers and considerable charge transfer occurs across the junction. More notably, the obtained optical absorption of BY-MX 2 heterobilayers leads to a systematic red-shift in a visible light region, making them promising for light harvesting applications. The analysis of band edge position for redox reactions render BY-MX 2 (except BAs-MoS 2 ) systems for overall photocatalytic activity. This study sheds light on the practical design of future 2D based optoelectronic devices and photocatalysts for water splitting. • Small lattice mismatch of MX 2 (M Mo, W; X S, Se) and BY(Y As, P) monolayers, allows the computational designing of BY-MX 2 van der Waals heterostructures • Based on theoretical calculations, we investigated the structural stability, electronic band structure, charge transfer, optical absorption and photocatalytic activity of BY-MX 2 vdW heterostrcutres. • The most feasible stacking geometries are also found dynamically and thermally stable at room temperature. • The conclusions might present platform for practical realization of BY-MX 2 in designing future optoelectronic, photo-voltaic and photocatalytic devices." @default.
• W3193649790 created "2021-08-30" @default.
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• W3193649790 date "2021-12-01" @default.
• W3193649790 modified "2023-10-12" @default.
• W3193649790 title "Van der Waal heterostructure based on BY(Y As, P) and MX<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline id=d1e981 altimg=si31.svg><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> (M Mo, W; X S, Se) monolayers" @default.
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• W3193649790 doi "https://doi.org/10.1016/j.apsusc.2021.150846" @default.
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