Tao Zhao , Jiaming Ni , Yang Shen , Guanpeng Liu , Kang Wei
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引用次数: 0
Abstract
The aim of this paper is to investigate the electronic properties and optical properties of BTe/MoTe2 van der Waals (vdW) heterostructure by using first-principles calculations based on density-functional theory (DFT). We obtain a BTe/MoTe2 vdW heterostructure with a band gap of 1.069 eV and the Type I band alignment. Both electrons and holes reside in the MoTe2 monolayer, and it exhibits excellent light absorption coefficients (over 105 cm−1) in the visible and partial ultraviolet ranges, promoting solar light absorption and electron-hole pair generation. The built-in electric field which formed at the interface accelerated the migration of photogenerated holes and photogenerated electrons between the layers. It greatly improves the photocatalytic efficiency. In addition, the biaxial strain makes a critical contribution to the bandgap modulation. We can find that the transition from direct gap to indirect gap and semiconductor to metal occurs in the elastic response range. Finally, we have also investigated the catalytic properties of BTe/MoTe2 vdW heterostructure and found that they have excellent photocatalytic hydrolysis properties. In summary, it can be seen that BTe/MoTe2 vdW heterostructure have excellent potential for next-generation photovoltaic and energy applications.
期刊介绍:
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.