Microscopic Origins of Electron and Hole Stability in ZnO
arXiv:1102.0400 · doi:10.1039/C1CC10314H
Abstract
A novel and direct method is proposed to assess the doping limits of semiconducting materials. Applied to the case of ZnO, our first-principles calculations demonstrate that p-type ZnO is thermodynamically unstable.
Accepted to Chemical Communications (2011)