摘要
采用第一性原理的密度泛函方法,研究了利用表面修饰来调制GaAs纳米线的电子结构.在计算中考虑了几种不同的表面钝化材料(H、F、Cl、Br和I)对GaAs纳米线电子结构的影响.计算结果表明,不同的原子修饰GaAs纳米线时对其能带结构的调制主要取决于它们对纳米线表面态的饱和能力.表面修饰不仅可以调节GaAs纳米线的能隙大小,而且也可以调制其能隙类型.GaAs纳米线的电子结构由表面效应和量子限制效应共同来决定.使用不同材料修饰表面的GaAs纳米线的能隙随直径的变化幅度并不相同.表面修饰为实现同种直径和同种结构的GaAs纳米线的能带工程提供了一种新的途径.
The electronic structure tailoring of GaAs nanowires through surface modification was investigated by first-principles calculations. The effect of different surface-passivation materials （H, F, CI, Br, and I） on the electronic structure of the GaAs nanowires was studied. The results show that for different atoms, the tailoring of the electronic structure is mainly determined by their passivation ability. The surface modification tunes the bandgap and also the bandgap types. The electronic structure of the GaAs nanowires was determined by the surface states and the quantum-confinement effect jointly. The amplitude of the bandgap variation on the diameter is different for the GaAs nanowires modified with different materials. Surface modification offers a new way to tailor the bandgap of GaAs nanowires without changing their diameter or crystal structure.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2014年第10期1841-1846,共6页
Acta Physico-Chimica Sinica
基金
国家重点基础研究发展规划项目(973)(2010CB327600)
国家自然科学基金(61020106007
61376019)
北京市自然科学基金(4142038)资助~~
关键词
GaAs纳米线
第一性原理计算
表面悬挂键
表面修饰
电子结构
GaAs nanowire
First-principles calculation
Surface dangling bond
Surface modification
Electronic structure
