Abstract
The electronic structure and band offsets of blue phosphorus/WSe2 van der Waals (vdW) heterostructure are investigated via performing first-principles calculations. Blue phosphorus/WSe2 vdW heterostructure exhibits modulation of bandgaps by the applied vertical compressive strain, and a large compressive strain of more than 23% leads to a semiconductor-to-metal transition. Blue phosphorus/WSe2 vdW heterostructure is demonstrated to have a type-II band alignment, which promotes the spontaneous spatial separation of photo-excited electrons and holes. Furthermore, electrons concentrating in BlueP and holes in WSe2 can be enhanced by applied compressive strain, resulting in an increase of carrier concentration. Therefore, these properties make blue phosphorus/WSe2 vdW heterostructure a good candidate for future applications in photodetection.
Highlights
Layered two-dimensional (2D) transition metal dichalcogenides (TMDs) and TMDbased van der Waals (vdW) heterostructures have drawn tremendous attention and shown broad application prospects in next-generation electronic and optoelectronic devices because of their tunable electronic, optical, spintronic, and transport properties [1,2,3,4,5,6]
It is illustrated that blue phosphorus (BlueP)/WSe2 vdW heterostructure exhibits modulation of bandgaps by applying vertical compressive strain, which is accompanied by a semiconductor-to-metal transition under a large compressive strain more than 23%
2 vdW heterostructure a function of the totalofenergy of BlueP/WSe vdW heterostructure as a function ofas vertical strain.of vertical strain
Summary
Layered two-dimensional (2D) transition metal dichalcogenides (TMDs) and TMDbased vdW heterostructures have drawn tremendous attention and shown broad application prospects in next-generation electronic and optoelectronic devices because of their tunable electronic, optical, spintronic, and transport properties [1,2,3,4,5,6]. Li et al designed a BlueP/borophene heterostructure and explored its performance as an anode material in lithium-ion batteries via first-principles calculations [25] They found that the BlueP/borophene heterostructure possessed excellent structural stability and a specific capacity of 1019 mAh/g. In other the CBM and the are contributed by BlueP applying vertical compressive strain,words, which is accompanied by aVBM semiconductor-to-metal and WSe. Compared with other types of band alignments, the type-II transition under a large compressive strain more than 23%. BlueP/WSeis vdW heterostructure is demonstrated, the band positionsand of BlueP and alignment beneficial to the spatial separationsince of excited electrons holes. In other the CBM and the VBM are contributed by BlueP more, compressive canwords, facilitate electrons in BlueP and holes in WSe. 2, resulting with other types of band alignments, the type-II band inand an WSe increase of carrierCompared concentration. The first-principles calculations are performed by using the projector-augmented
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