Tunable electronic properties of monolayer MnPSe ₃ /MoTe ₂ heterostructure: a first principles study

Abstract

Abstract The construction of van der Waals heterostructures is deemed to be a novel scheme to circumvent the shortcomings of their components and bear potentials for applications in electronic devices. Here we systematically investigate the structural and electronic properties of a monolayer MnPSe 3 /MoTe 2 heterostructure with the first principles calculations. The heterostructure stablizes in the antiferromagnetic state and possesses a typical type-II band alignment, with which the photoexcited electrons and holes can be effectively separated and their fast recombination can hence be suppressed. Meanwhile, an inherent electric field is observed at the interface between MnPSe 3 and MoTe 2 . Interestingly, the band gap of the heterostructure shows a quasi-linear dependence on the external electric field applied, and is tunable within the semiconductor to semimetal range. The tunability with applied strain is also investigated and discussed.