Computational and experimental identification of hydrogen defect vibrational modes in zinc sulfide

摘要

The characteristic extrinsic infrared absorption in bulk chemical vapor deposited (CVD) ZnS has been unambiguously identified. High resolution absorption measurements and ab initio vibrational calculations identify the absorption of 1760-1580 cm(-1) as due to defects of the form (ZnHn)(S), with n = 3 being the highest concentration. Multiple absorption peaks in this spectral region are due to Zn-H stretching from different bond lengths. Phonon spectra calculations of hexagonal ZnO impurities do not account for the spectral position of the absorption without three-phonon processes and thus are unlikely to be responsible for the extrinsic infrared absorption in CVD ZnS. This work shows the complementary utility of computational and experimental work for identifying defect structures in semiconductors. Published under license by AIP Publishing.