Experimental and theoretical studies on atomic structures of the interface states at SiO2/4H-SiC(0001) interface

Abstract

We investigated the atomic structures of the interface states (gap states) at the SiO2/4H-SiC(0001) interface using hard x-ray photoelectron spectroscopy (HAXPES), operando hard x-ray photoelectron spectroscopy, extended x-ray absorption fine structure, and first principles molecular dynamics (FPMD) calculations. For the interface states, two types were observed: continuous interface states in the whole gap and interface states with discrete energy levels near the conduction band minimum (CBM). From HAXPES, we found that carbon clusters and carbon vacancies were formed at the SiO2/4H-SiC(0001) interface. FPMD calculations on the SiO2/4H-SiC(0001) interface showed that the interface states in the whole gap were attributed to the various atomic geometries of the CßSi3 species and the carbon clusters with various sizes and surrounding atoms. For the interface states with a discrete energy level near the CBM, we could not find their atomic structure using our current calculations. We calculated the carbon vacancies prepared on the side of an SiC substrate at the SiO2/4H-SiC(0001) interface, indicating the formation of a discrete energy level in the midgap. It is likely that carbon vacancies formed at the step of the interface may modulate the midgap energy level to energy below the CBM. Therefore, we propose that the interface states with discrete energy levels near the CBM could be attributed to the carbon vacancies formed on the steps at the SiO2/4H-SiC(0001) interface.