摘要
针对非晶硅中g=2.0055 ESR谱对应于悬键(三配位硅原子)还是浮键(五配位硅原子)的争论,首次用CNDO/2方法计算了三配位和五配位原子模型的ESR谱超精细分裂的各向同性部分a.结果表明,无论是孤立悬键模型还是受悬键对方硅原子影响的悬键模型,在经过弛豫之后,其a值计算结果都可以解释g=2.0055ESR谱的a值仅为74高斯的实验结果.而五配位或准五配位原子模型的a值计算结果却明显大于74高斯.
To counter the controversy about what is responsible for the g=2.0055 ESR spectrumin a-Si, the dangling bond (three-fold-coordinated Si) or the floating bond (fivefoldcoordinatedSi), we calculate the isotropic hyperfine splitting (a-value) of ESR spectrum for both the three-fold-coordinated Si and fivefold-coordinated Si models by use of the CNDO/2 method.Theresults show that after relaxation,either the isolated dangling bond model or the affected dan-gling bond model can explain the experimental a-value of 74G for the g=2.0055 ESR spectrum.However,for the fivefold-coordinated Si or the quasifivefold-coordinated Si model,the calcu-lated a-values are much larger than the experimental a-value of 74G.
关键词
非晶硅
悬键
浮键
ESR
超精细分裂
a-Si
Dangling bond and floating pond
Typerfine splitting of ESR spectrum
Quasi-coordination
