Fangqi Yu, Weihua Yang, Jun Kang, Rao Huang, Lei Li, Yuhua Wen
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引用次数: 0
Abstract
Type-II heterostructures composed of transition-metal dichalcogenides have attracted enormous attention due to their facilitation in efficient electron-hole separation. In this work, we performed density-functional theory calculations to systematically investigate the atomic and electronic structures of MoSe2/WSe2van der Waals heterostructure. Its six high-symmetry configurations with different interlayer coupling under external electric field and twist angle were addressed. Our results reveal that all the configurations exhibit type-II band alignment and their band gaps can be effectively modulated by the electric field. Notably, the direct to indirect band gap transition only occurs in the configurations with strong interlayer coupling. Moreover, twist-induced symmetry breaking weakens the interlayer interactions, thus decreasing interlayer charge transfer. Owing to large interlayer distance and weak interlayer coupling, the band structure of the heterostructure remained unchanged for the twist angles ranging from 13.2° to 46.8°. These findings demonstrate the great potential of the MoSe2/WSe2heterostructure for applications in optoelectronic and nanoelectronic devices.
期刊介绍:
Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.