Defect and doping properties of sliding ferroelectric γ-InSe for photovoltaic applications

Layered van der Waals (vdw) materials have been proposed as light-absorbing materials for photovoltaic applications. InSe is a layered vdw semiconductor with ultra-high carrier mobility, strong charge transfer ability, super deformability, thermoelectricity, and optoelectronic properties. Its γ phase, or γ-InSe, was greatly stabilized by doping recently, which also exhibits sliding ferroelectricity. In this study, we propose that γ-phase InSe (γ-InSe), which was recently synthesized in a high-quality bulk phase, could be an excellent light-absorbing material candidate. Based on the first-principles simulations, bulk γ-InSe is found to possess suitable bandgap, decent absorption, and low effective mass. The investigation of defect properties reveals the major defect types, defect levels, and deep-level defects that could possibly harm the efficiency, and the deep-level defects can be significantly suppressed under Se-rich conditions. In addition, γ-InSe is intrinsically n-type, which can be tuned into weak p-type by Zn and Cd doping. We also identify the defect types of Y and Bi doping, which have been experimentally used to adjust the mechanical property of γ-InSe, and find that Y interstices could play an important role in improving the stiffness of γ-InSe. Our study provides theoretical insights for photovoltaic and other photoelectronic applications based on this interesting ferroelectric layered vdw material.