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本文从分区变分的概念出发提出了一种计算半导体中杂质能级的新方法.它计入了杂质原于的短程势、长程势和主晶格周期势的贡献,是一种第一原理性的计算方法,便于进行自治计算和考虑缺陷集团的电子态.使用这种方法计算了硅中的浅杂质 P、As、Sb和深杂质S~+、Se~+、Te~+、S、Se、Te的能级.算得的杂质能级变化趋势基本上和实验结果相符.最后讨论了浅杂质和深杂质能级的形成机理和分区变分理论的意义.
In this paper, we propose a new method to calculate the impurity level in semiconductors from the concept of partition variational, which is a kind of first principle, which takes into account the short-range potential, long-range potential and the main lattice cycle potential of impurities. This method is used to calculate the impurity of P, As and Sb in the silicon and the deep impurities such as S ~ +, Se ~ +, Te ~ +, S, Sb, Se and Te.The calculated trend of impurity level is basically consistent with the experimental results.Finally, the formation mechanism of shallow and deep impurity levels and the significance of zonal variational theory are discussed.