Hydrogen-related defects in ZnO studied by infrared absorption spectroscopy

Abstract

Two hydrogen-related defects in ZnO are identified by a combination of local vibrational mode spectroscopy and first-principles theory. The H-I center consists of one hydrogen atom at the bond-center site oriented along the c axis of the crystal. The H-II center contains two inequivalent hydrogen atoms primarily bound to oxygen atoms. The polarized absorption data allow us to identify H-II as a zinc vacancy having two hydrogen atoms.