用量子力学方法计算半导体硅中某些深能级

Calculation of Some Deep Levels in Semiconductors with the Quantum Mechanical Method

采用了复合体模型，对常温下硅中金引入的深能级进行了理论上的计算，给出了相应的哈密顿算符，利用区域变分法计算。

A model for a complex with deep level impurities and defects is developed. The Hamiltonian operator of the system is written and with the zone variational method the position of the deep level is located. With this quantum mechanical method, the deep donor and acceptor levels of gold in silicon at room temperature have been calculated. Calculation results agree well with experimental data. It is believed that the method could also be applied to the calculation of the deep levels in silicon with other impurities and defects or some deep levels in other semiconductor materials. It could be helpful to the understanding of the formation mechanism of deep levels in semiconductors.