Ab Initio Study of Hydrogen-Boron Interactions In Diamond Films

摘要

Based on density functional theory, the equilibrium geometries and densities of states corresponding to several diamond models with different hydrogen-boron complexes have been investigated. The results indicated that when the density of hydrogen atom is comparable to that of boron, the diamond surface exhibits no shallow acceptors as a result of a passivation of boron by hydrogen atom. When the density of hydrogen atom is two times higher than that of boron, the diamond surface converts to a n-type conductivity induced by a B-2H{sub}(bc) complex. The results in this work confirm the previous experimental findings.