Native defects and substitutional impurities in two-dimensional monolayer InSe
As a burgeoning two-dimensional (2D) semiconductor, InSe holds unique electronic properties and great promise for novel 2D electronic devices. To advance the development of 2D InSe devices, the exploration of n-type and p-type conductivities of InSe is indispensable. With first-principles calculations, we investigate the properties of native defects and substitutional impurities in monolayer InSe, including formation energies and ionization energies. As the traditional jellium scheme encounters an energy divergence for charged defects in 2D materials, an extrapolation approach is adopted here to obtain convergent energies. We find that In vacancy is a deep acceptor and Se vacancy is an electrically neutral defect. All the studied substitutional dopants at In or Se sites have high ionization energies in the range of 0.41–0.84 eV. However, electrons may transport through the defect-bound band edge states in XSe (X = Cl, Br, and I) as a potential source of n-type conductivity.