Kagimura R, Nunes R W, Chacham H
Departamento de Física, ICEX, Universidade Federal de Minas Gerais, CP 702, 30123-970,Belo Horizonte, MG, Brazil.
Phys Rev Lett. 2007 Jan 12;98(2):026801. doi: 10.1103/PhysRevLett.98.026801. Epub 2007 Jan 10.
We report an ab initio study of the electronic properties of surface dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge (111) surfaces. We find that the charge transition levels epsilon(+/-) of SDB states behave as a common energy reference among Si and Ge wires and Si/Ge heterostructures, at 4.3+/-0.1 eV below the vacuum level. Calculations of epsilon(+/-) for isolated atoms indicate that this nearly constant value is a periodic-table atomic property.
我们报告了一项关于氢终止的直径在1至2纳米之间的硅和锗纳米线、锗/硅纳米线异质结构以及硅和锗（111）表面的表面悬挂键（SDB）态电子性质的从头算研究。我们发现，SDB态的电荷转移能级ε(±)在真空能级以下4.3±0.1电子伏特处，表现为硅和锗纳米线以及硅/锗异质结构之间的一个共同能量参考。对孤立原子的ε(±)计算表明，这个近乎恒定的值是一种元素周期表的原子性质。
