Computational Study on Interfaces and Interface Defects of Amorphous Silica and Silicon

The amorphous SiO2/Si interface is arguably the most important part in semiconductor technology, strongly influencing the device reliability. Its electronic structure is affected by the defects, majorly the dangling bonds known as P-b-type defects, which have been studied for decades. These defects are usually passivated by hydrogen atoms in device processing, which eliminates the defect levels in the silicon bandgap and thus removes their electric activity. However, when the interface is exposed to ionization radiation, the passivated defects can be reactivated by the protons generated by radiation, which significantly affects the device performance and causes reliability issues. In this review, computational studies on the amorphous SiO2/Si interface and interface defects are summarized, including the modeling of the interface, the main interface defects, and their depassivation, and compared to experimental results. The hyperfine parameters are emphasized, because they are essential to identify the structures of the interface defects. The defect levels and depassivation of the defects are also emphasized, because the former directly affect the device performance and the latter directly generates the dangling bonds in the interface.