Theoretical calculation of the effective correlation energy of the hydrogenated amorphous germanium dangling bond by the self-consistent-field x-alpha scattered-wave method and comparison of results between a-Si: H and a-Ge: H

Abstract

We have performed the self-consistent-field X-alpha scattered-wave (SCF-Xα-SW) calculations on a 13-atom cluster Ge4(sat)9 which is used to model the dangling bond defect center in hydrogenated amorphous germanium (a-Ge : H). The transition state concept of the SCF-Xα-SW method was applied to the model cluster to determine the effective correlation energy U eff. The effects of local atomic relaxations around the positively (T 3 +) and negatively (T 3 −) charged dangling bond defect centers were examined. The results yield a positive effective correlation energy (0.027 eV). Also, comparison of the results between the Si and Ge dangling bonds and its implications are discussed.