Understanding H-defect complexes in ZnO

Abstract: From state-of-the-art density-functional calculations using hybrid functionals we show that, persistent $n$-type conductivity in ZnO is due to defect complexes formed between H with intrinsic and extrinsic defects. H exhibits cationic, anionic, and electrically-inactive character on interacting with defects in ZnO. The electrically-inactive molecular hydrogen can contribute to $n$-type conductivity in ZnO by activating deep donor levels into shallow levels. By calculating local vibrational mode frequencies, we have identified origins of many H-related Raman and infra-red frequencies and thus confirmed the amphoteric behavior of H.