Strain and electric field tuned electronic properties of BAs/MoSe2 van der Waals heterostructures for alternative electrodes and photovoltaic cell in photocatalysis

Two-dimensional blue phosphorene–BAs vdW heterostructure with optical and photocatalytic properties: a first-principles study

“…Our calculations show that the lattice parameters of the pristine BAs and BlueP monolayers are 3.39Å and 3.27Å, respectively. It is evident that these values are in good agreement with previous reports, 26,27,39 conrming the validity of our calculations. Moreover, the calculated band gaps of the BAs and BlueP monolayers are 1.41 eV/0.73 eV and 2.74 eV/1.94 eV obtained by HSE/PBE calculations, respectively.…”

“…Currently, a new-type of 2D material, namely boron arsenide (BAs), has attracted considerable interest owing to its semiconducting nature with high carrier mobility and potential application in electronic and optoelectronic devices. 25 Combinations of the BAs monolayer and other 2D materials has also been investigated recently, such as BAs/ SnC, 26 BAs/MoSe 2 27 and BAs/GaN. 28 On the other hand, a new graphene-like phosphorus analogue, blue phosphorene (BlueP), was recently synthesized experimentally by molecular beam epitaxial growth.…”

Type-I band alignment of BX–ZnO (X = As, P) van der Waals heterostructures as high-efficiency water splitting photocatalysts: a first-principles study

“…The type-I band alignment in the BAs/MoS 2 heterostructure makes it suitable for photocatalysis. 37 More interestingly, to our best knowledge, the combination between BX (X ¼ As, P) and ZnO monolayers has not yet been proposed and investigated. This combination promises several interesting properties that may not exist in the parent monolayers and may satisfy for future excellent optoelectronic and nanoelectronic applications.…”

The structure and electronic properties of the MoSe2/PtS2 van der Waals heterostructure

“…The phenomenon that the variations of CBM and VBM induced by the biaxial strain results in the band-gad narrowing under biaxial strain can be found in ref. 88–90. Interestingly, when the biaxial compressive strain is applied, the conduction band contributed by the PtS 2 monolayer shifts toward the Fermi level and exceeds that from the MoSe 2 monolayer.…”