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中国物理学会期刊

不同晶向、厚度的超晶格界面的平均键能行为

CSTR: 32037.14.aps.43.2023

AVERAGE-BOND-ENERGY BEHAVIOUR AT THE INTERFACES OF DIFFERENT LATTICE-ORIENTATION AND THICKNESS SUPERLATTICES

CSTR: 32037.14.aps.43.2023
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  • 对三种不同晶面((100),(110)和(111))的超晶格(AlAs)1(GaAs)1,(AlAs)3(GaAs)3的电子结构进行了第一性原理的计算,采用冻结势万法系统地分析了在不同的晶向和不同的周期层厚度的情况下,超晶格界面处的电荷转移、平均键能的对齐行为和价带边的不连续性。进一步从第一性原理的数值计算上检验了以平均键能为能量参考的异质界面价带边不连续性的理论计算方法。

     

    The electronic structures of the three lattice-orientation (i.e.,(110),(100) and (111))superlattices (AlAs)1(GaAs)1,(AlAs)3(GaAs)3 are studied with the linearized-muffin-Tin-orbitals band-structure method. The frozen shape approach is adopted to investigate the charge transfer across the interfaces, the alignment of age-bond-energy(ABE) and the valence-band offsets (VBO) under the conditions of different latticeorientations and different thickness of superlattice slab. The ABE method for determining the VBO's, in which the ABE is regarded as a energy reference, is further comprehensively tested numerically.

     

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