Hydrogen in ZnO: X-ray absorption measurements and multiple scattering theory

Abstract

We have identified the microscopic structure of hydrogen donors in hydrogenated ZnO samples using near-edge x-ray absorption fine structure (NEXAFS) spectroscopy and ab initio multiple scattering calculations. We present the evidence of hydrogen occupying interstitial bond-centred locations where hydrogen atoms are attached to the host O atoms in bonds that are not parallel to the c axis. This work illustrates that the combined NEXAFS measurements and multiple scattering calculations can be used to identify the local local structural configuration of hydrogen impurities in ZnO that should have broad applications for other hydrogen-containing systems.