Vacancies, microstructure and the moments of nuclear magnetic resonance: The case of hydrogenated amorphous silicon

摘要

Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancies in samples for concentrations of up to 14% hydrogen. Motivated by this observation, we study the microstructure of hydrogen in two model networks of hydrogen-rich amorphous silicon with particular emphasis on the nature of the distribution (of hydrogen), the presence of defects and the characteristic features of the nuclear magnetic resonance spectra at low and high concentrations of hydrogen. Our study reveals the presence of vacancies, which are the built-in features of the model networks. The study also confirms the presence of various hydride configurations in the networks, from silicon monohydrides and dihydrides to open chain-like structures, that have been observed in the infrared and nuclear magnetic resonance experiments. The broad and the narrow line widths of the nuclear magnetic resonance spectra are calculated from a knowledge of the distribution of spins (hydrogen) in the networks.