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用四面体含碳原子簇模型MC_4H_(12)(M=C,B)和量子化学的Gaussian76从头计算方法,对金刚石晶体及其代位硼体系的电子结构进行了无调节参数计算。提出了以激发能概念确定原子簇模型的晶体带隙和以原子内层电子能量校正含杂原子簇杂质能级的观点。所得金刚石晶体带隙值以及硼杂质能级在带隙中的位置与实验值及其他有关计算值都符合得很好。
The electronic structure of the diamond crystal and its substitutional boron system has been calculated without parameters using the tetrahedral carbon cluster model MC_4H_ (12) (M = C, B) and quantum chemistry Gaussian76 ab initio method. The concept of excitation energy is used to determine the crystal band gap of the cluster model and the viewpoint of correcting the impurity level of impurity clusters with the electron energy of the inner layer. The obtained diamond crystal band gap value and the boron impurity level in the band gap position are in good agreement with the experimental values and other relevant calculated values.