Density functional calculations of dangling bonds for CN and SiN films

摘要

Hyperfine interaction constants (HFICs) of dangling bonds for CN and SiN films were calculated by density-functional theory. The averaged N-14 isotropic HFICs for C dangling bonds are almost equal to those for Si dangling bonds. The anisotropic N-14 HFICs calculated for C dangling bonds are larger than those for Si dangling bonds by a factor 2. The calculated results were compared with experimental results obtained by electron spin resonance and electron nuclear double resonance. It was indicated that the carbon dangling bonds are located such that they avoid N atoms in CN films. (c) 2004 Elsevier Ltd. All rights reserved.