Limits for n-type doping in In₂O₃ and SnO₂: A theoretical approach by first-principles calculations using hybrid-functional methodology

The intrinsic n-type doping limits of tin oxide SnO₂ and indium oxide In₂O₃ are predicted on the basis of formation energies calculated by the density-functional theory using the hybrid-functional methodology. The results show that SnO₂ allows for a higher n-type doping level than In₂O₃. While n-type doping is intrinsically limited by compensating acceptor defects in In₂O₃, the experimentally measured lower conductivities in SnO₂-related materials are not a result of intrinsic limits. Our results suggest that by using appropriate dopants in SnO₂ higher conductivities similar to In₂O₃ should be attainable.