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用平均键能方法，研究了ＡｌＮ与ＧａＮ自由应变生长、以ＡｌＮ为衬底和以ＧａＮ为衬底等三种不同应变状态下ＡｌＮ／ＧａＮ应变层异质结的价带偏移．着重尝试了能带中含浅ｄ态的情况下，用平均键能方法计算异质结的△Ｅｖ值．由于目前还没有可供比较的实验值或理论计算结果，为检验平均键能方法计算的可靠性，又采用能同时计入各种影响△Ｅｖ因素的较严格的超原胞（ＡｌＮ）ｎ（ＧａＮ）ｎ（００１），（ｎ＝１．３，５）界面自洽计算方法，验证超晶格中平均键能Ｅｍ的“对齐”程度和价带偏移△Ｅｖ的计算结果．
The average bond energy method was used to study the valence band offset of AlN / GaN strained layer heterojunction under AlN and GaN free strain growth, AlN substrate and GaN substrate. Focusing on the case of a shallow d-state in the energy band, the ΔEV of the heterojunction is calculated using the average bond energy method. Since there is no comparable experimental or theoretical calculation, in order to test the reliability of the method for calculating the average bond energy, the more stringent supernuclear (AlN) n GaN) n (001), (n = 1.3, 5) interface is used to verify the “alignment” of the average bond energy Em in the superlattice and the calculation result of the valence band offset △ Ev.