First-principles study of non-radiative carrier capture by defects at amorphous-SiO₂/Si(100) interface

Defects have a significant impact on the performance of semiconductor devices. Using the first-principles combined with one-dimensional static coupling theory approach, we have calculated the variation of carrier capture coefficients with temperature for the interfacial defects P_b0 and P_b1 in amorphous-SiO₂/Si(100) interface. It is found that the geometrical shapes of P_b0 and P_b1 defects undergo large deformations after capturing carriers to form charged defects, especially for the Si atoms containing a dangling bond. The hole capture coefficients of neutral P_b0 and P_b1 defects are largest than the other capture coefficients, indicating that these defects have a higher probability of forming positively charged centres. Meanwhile, the calculated results of non-radiative recombination coefficient of these defects show that both P_b0 and P_b1 defects are the dominant non-radiative recombination centers in the interface of a-SiO₂/Si(100).