论文部分内容阅读
我们建议的以平均键能为参考能级的异质结价带偏移△E_v值的理论计算方法已在一系列晶格匹配的异质结的△E_v值的理论计算中获得比一般线性理论方法更准确的结果,几乎达到计算量极大的界面自洽计算方法(也称为非线性理论方法)的准确性.本文对于由AlAs和GaAs构成的AlAs/GaAs异质结的(110)、(111)以及(100)三种不同晶面的(AlAs)_3(GSAS)_3超原胞(简称SL_3),分别采用E_m为参考能级的方法和界面自洽方法进行了理论计算和比较,全面考察SL_3中的平均键能E_m对齐程度与界面结构、界面电荷转移及计算方案的关系,揭示以平均键能为参考能级的△E_v理论计算方法可达到界面自洽方法的准确性的主要原因.
Our proposed theoretical calculation of the valence band offset ΔE_v using the average bond energy as the reference level has been more effective than the general linear theory in the theoretical calculation of △ E_v values of a series of lattice-matched heterojunctions Method is more accurate and almost achieves the accuracy of the computationally intensive interface self-consistent method (also called nonlinear theory method) .In this paper, for the (110), (AlAs) _3 (GSAS) _3 supercell (SL_3) in three different crystal planes of (111) and (100) were calculated and compared by using the method of E_m as the reference level and the self- A comprehensive examination of the relationship between the average bond energy E_m in SL_3 and the interface structure, interface charge transfer and the calculation scheme reveals that the principle of the interface self-consistent method, which is based on the theory of △ E_v using the average bond energy as the reference level, the reason.