Hydrogenated amorphous silicon nitride: structural and electronic properties

摘要

We conbined empirical and ab initio methods to study structural and electronic properties of amorphous silicon nitride. For such study, we developed an interatomic potential to describe the interactions between silicon, nitrongen, and hydrogen atoms. Using this potential, we performed Monte Carlo simulatons in a simulated annealing scheme to study structural properties of amorphous silicon nitride. Then this ptoential was used to generate relevant structures of a-SiN_x:H_y which were input configurations to ab initio calculations. We investigated the electronic and structural role played by hydrogen incorporation in amorphous silicon nitride.