Computational Screening of Useful Hole Electron Dopants in SnO2

Doped tin dioxide (SnO2) is an important semiconductor that is already used in diverse applications. However, to determine the entire potential of this material in more advanced applications of optoelectronics, further improvements in electrical properties are necessary. In this work, we perform an extensive search for useful substitutional dopants of SnO2. We use a well-converged protocol to scan the entire periodic table for dopants, finding excellent agreement between our predictions and those substitutional dopants that have been experimentally examined to date. The results of this large-scale dopant study allow us to better understand the doping trends in this important transparent conductive oxide material.