Effect of external electric field on the electronic structure of MoSe2/Arsenene heterojunction.

In this paper, the effects of the thermostability, band structure, and the external electric field on the electronic structure of MoSe₂/Arsenene heterojunction are calculated based on the density functional theory. The calculation results show that the MoSe₂/Arsenene heterojunction is a type-II heterojunction with a bandgap of 0.89 eV. When MoSe₂ and arsenene combine by van der Waals force, the electrons are transferred from MoSe₂ to arsenene, the holes are transferred from arsenene to MoSe₂, with the direction of the internal electric field from MoSe₂ to arsenene. The MoSe₂/Arsenene heterojunction with valence band top and conduction band bottom contributed by arsenene and MoSe₂, respectively, shows excellent thermostability at room temperature. The external electric field can effectively modulate the electronic structure of heterojunction. When the electric field is negative, electrons are transferred from MoSe₂ to arsenene and holes from arsenene to MoSe₂. The Fermi level of arsenene moves down while that of MoSe₂ moves up. When the electric field is positive, the direction of electron and hole transfer are opposite to that when the electric field is negative. The Fermi energy level of arsenene and MoSe₂ also move in the opposite direction. [ABSTRACT FROM AUTHOR]