摘要
本文基于LMTO-ASA能带计算中的交叠球近似,提出一种计算超晶格中分子层的成键态能量E_b、反成键态能量E_s和平均键能E_h的方法.研究GaP、Si构成(GaP)_1(SiSi)_1(001)前后,其界面附近的E_b、E_s和E_h值的变化情况.得出异质结界面两侧平均键能E_h相互“对齐”的数值结果,讨论了“对齐”的机制等有关问题.
Based on the LMTO-ASA approach, an accurate method for calculating the bondingenergy E_b, anti-bonding energy E_a and average hybrid energy E_h in superlattice molecularlayer is suggested. The changes of the energies E_b,E_a and E_h on the interface of (GaP)_1(iSSi)_1(001) due to the superlattice formed have been investigated. The numerical results showthat the average hybrid energies E_h in two sides of the heterojunction will aim each other.The question about E_h as a reference level in the theory of valence band-off △E_(?) is alsodiscussed.
基金
国家自然科学基金
关键词
超晶格
分子层
键能
Semiconductor Devices
Heterojunctions
Superlattices
Molecular Structure
