A Type-II WSe2/BP heterostructure with adjustable electronic properties under external electric field and biaxial strain

First-principles prediction of a direct Z-scheme WSe2/HfS2 van der Waals heterostructure for overall photocatalytic water decomposition

“…As illustrated in Fig. 1(a) and (e), post optimization, the lattice constants for the WSe 2 and HfS 2 monolayers were determined to be 3.29 and 3.64 Å, respectively, aligning with prior research findings, 34,35,38,40,41,43,48,61 as compared in Table 1. Fig.…”

“…The WSe 2 monolayer is identified as a promising photocatalyst, attributed to its elevated photoluminescence quantum yield, and is particularly wellsuited for photocatalytic hydrolysis in hydrogen production. [33][34][35][36][37][38][39] Simultaneously, the HfS 2 monolayer, characterized by a suitable indirect band gap and exceptional visible light absorption capability, establishes itself as an optimal material in the realm of photocatalysis. Furthermore, the HfS 2 monolayer serves as an active site support for intermediate products in the oxygen evolution reaction (OER).…”

First-principles investigation of a type-II BP/Sc2CF2 van der Waals heterostructure for photovoltaic solar cells

“…Interestingly, the combination between BP monolayer and different 2D materials may give rise to the generation of type-I 38,39 , type-II [39][40][41] . Similarly, the combination between Sc 2 CF 2 monolayer with other 2D materials can also result in the formation of different types of band alignments, such as type-I, type-II or type-III heterostructures 42,43 .…”

“…The generation of different types of band alignments in heterostructures makes them suitable for different varieties of applications, including light-emitting diodes 35 for type-I heterostructures, optoelectronics and photocatalysis for type-II heterostructures 36 and eld-effect transistors for type-III heterostructures. 37 Interestingly, the combination between a BP monolayer and different 2D materials may give rise to the generation of type-I 38,39 and type-II [39][40][41] heterostructures. Similarly, the combination between a Sc 2 CF 2 monolayer and other 2D materials can also result in the formation of heterostructures with different types of band alignment, such as type-I, type-II or type-III heterostructures.…”

The tunable interface charge transfer by polarization in two dimensional polar Al2O3/MoSO heterostructures

“…Usually, the situation is that one layer gets electrons and another layer loses electrons. Previous research studies 24–86 on 2D vdWs semiconductor heterostructures with type-II band alignment are listed in Table 1. Some of them have been proved theoretically to be Z-scheme photocatalysts for water-splitting.…”