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Tunable electronic properties of InSe by biaxial strain: from bulk to single-layer

In the present work, we consider the electronic properties of bulk and single-layer InSe using the density functional theory. Our calculations show that at the equilibrium state, the single-layer InSe is a semiconductor with an indirect energy bandgap of 1.382 1 eV, nearly twice the bandgap of bulk InSe. Focusing on the effect of biaxial strain εb on electronic properties of single-layer InSe, our calculated results indicate that tensile biaxial strain changes slightly the valence subbands near Fermi level, while the band structure of the single-layer InSe depends tightly on the compressive biaxial strain. Also, the energy gap of the single-layer InSe depends almost linearly on the εb. However, the energy gap tends to increase slowly when the large compressive biaxial strain is applied. We believe that the control of the energy gap of the single-layer InSe by strain engineering can be useful in its application in nanoelectromechanical systems and nanoelectronic devices.