Van der Waal heterostructure based on BY(Y= As, P) and MX2 (M= Mo, W; X= S, Se) monolayers

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 BPWS2) 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.

Automated summary

This study investigates the structural, optical, and photocatalytic properties of van der Waals heterostructures of transition metal dichalcogenides MX2 and boron pnictides BY using hybrid density functional calculations. The results demonstrate excellent charge transfer and optical absorption characteristics in BY-MX2 heterostructures, making them promising for light harvesting applications and photocatalytic water splitting.