The structural and electronic properties of monovacancy,divacancy defects within crystalline silicon have been investigated systematically using a new tight-binding model with a 216-atom supercell.The formation energi...The structural and electronic properties of monovacancy,divacancy defects within crystalline silicon have been investigated systematically using a new tight-binding model with a 216-atom supercell.The formation energies and energy levels of all the defect configurations are carefully calculated.The results show that atoms nearer to the defects naturally contribute to gap states more,and are comparable with the experimental values.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No.69876035,the Fund of Chinese Academy of Sciences and the Fund of University of Science and Technology of China.
文摘The structural and electronic properties of monovacancy,divacancy defects within crystalline silicon have been investigated systematically using a new tight-binding model with a 216-atom supercell.The formation energies and energy levels of all the defect configurations are carefully calculated.The results show that atoms nearer to the defects naturally contribute to gap states more,and are comparable with the experimental values.
