Doan Q. Khoa, Duy Trinh Nguyen, Chuong V. Nguyen, Vo T.T. Vi, Huynh V. Phuc, Le T.T. Phuong, Bui D. Hoi, Nguyen N. Hieu
In this work, we consider systematically the influence of uniaxial strain and external electric field E on electronic properties of a monolayer InSe using ab initio approach based on density functional theory. Our calculations indicate that the monolayer InSe has a medium indirect energy bandgap of 1.38 eV at equilibrium. The calculated results also demonstrate that we can adjust the bandgap of the monolayer InSe by strain engineering or electric field. The bandgap of the monolayer InSe changes dramatically when the uniaxial strain is applied. Especially, under the compressed uniaxial strain, an indirect–direct bandgap transition has been observed at certain elongations. Within the electric field magnitude E range from 0 to 5 V/nm, the calculated results show that the negative electric field changes the bandgap of the monolayer InSe up to 23% while the positive electric field effect on its bandgap is negligible.