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 MX2 (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-MX2 (BAs-WSe2 and BP-WS2) heterobilayers and considerable charge transfer occurs across the junction. More notably, the obtained optical absorption of BY-MX2 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-MX2 (except BAs-MoS2) systems for overall photocatalytic activity. This study sheds light on the practical design of future 2D based optoelectronic devices and photocatalysts for water splitting.
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