Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures

文献情報

出版日 2021-08-03

DOI 10.1039/D1CP02012A

インパクトファクター 3.676

著者

Douglas D. de Vargas, Rogério J. Baierle

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要旨

Single layers of hexagonal boron nitride (h-BN) and silicene are brought together to form h-BN/silicene van der Waals (vdW) heterostructures. The effects of external electric fields and compressive strain on their structural and electronic properties are systematically studied through first principles calculations. Two silicene phases are considered: the low-buckled Si(LB) and the dumbbell-like Si(DB). They show exciting new properties as compared to the isolated layers, such as a tunable band gap that depends on the interlayer distance and is dictated by the charge transfer and orbital hybridization between h-BN and silicene, especially in the case of Si(LB). The electric field also increases the band gap in h-BN/Si(DB) and causes an asymmetric charge rearrangement in h-BN/Si(LB). Remarkably, we found a great potential of h-BN layers to function as substrates for silicene, enhancing both the strain and electric field effects on its electronic properties. These results contribute to a more detailed understanding of h-BN/Si 2D-based materials, highlighting promising possibilities in low-dimensional electronics.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.