Effects of nitridation on the characteristics of silicon dioxide: dielectric and structural properties from ab initio calculations.

摘要: By combining ab initio calculations and classical molecular dynamics, we determine how the inclusion of nitrogen in a silica matrix changes its dielectric constant, elucidate underlying mechanisms. We find that there is an entire range concentrations (up to approximately 25%) for which structural pattern oxide preserved bulk SiON, constant increases mainly because variation ionic polarizability. This behavior not sensitive hydrogen passivation nitrogen. The few defects, are associated with electron states near gap, centered on undercoordinated silicon, tend be removed by hydrogen.