Electronic and optical properties of monolayer tin diselenide: The effect of doping, magnetic field, and defects

Abstract

A parameterized tight-binding (TB) model based on the first-principles GW calculations is developed for single layer tin diselenide (SnSe$_2$) and used to study its electronic and optical properties under external magnetic field. The truncated model is derived from six maximally localized wannier orbitals on Se site, which accurately describes the quasi-particle electronic states of single layer SnSe$_2$ in a wide energy range. The quasi-particle electronic states are dominated by the hoppings between nearest wannier orbitals ($t_1$-$t_6$). Our numerical calculation shows that, due to the electron-hole asymmetry, two sets of Landau Level spectrum are obtained when a perpendicular magnetic field is applied. The Landau Level spectrum follows linear dependence on the level index and magnetic field, exhibiting properties of two-dimensional electron gas in traditional semiconductors. The optical conductivity calculation shows that the optical gap is very close to the GW value, and can be tuned by external magnetic field. Our proposed TB model can be used for further exploring the electronic, optical, and transport properties of SnSe$_2$, especially in the presence of external magnetic fields.