Anisotropic and passivation-dependent quantum confinement effects in germanium nanowires: A comparison with silicon nanowires

作者：Jing, Mingwei; Ni, Ming; Song, Wei; Lu, Jing^*; Gao, Zhengxiang; Lai, Lin; Mei, Wai Ning; Yu, Dapeng; Ye, Hengqiang; Wang, Lu

来源：Journal of Physical Chemistry B, 2006, 110(37): 18332-18337.

DOI：10.1021/jp063518j

• OPTICAL-PROPERTIES
• 1ST-PRINCIPLES CALCULATIONS
• ELECTRONIC-PROPERTIES
• CONDUCTION-BAND
• GE
• MOLECULES
• SOLIDS
• WIRES

Electronic structures of hydrogen-passivated germanium nanowires (GeNWs) along the [100], [110], [111], and [112] directions are studied by using the density functional theory within the generalized gradient approximation. The band gaps of the fully relaxed GeNWs along the [100], [110], and [111] directions are all direct at the smaller sizes, while those of the wires along the [112] direction remain indirect. The magnitude of the band gaps of the GeNWs for a given size approximately follows the order of E-g[100] > E-g[ 111] > E-g[ 112] > E-g[ 110]. Compared with silicon nanowires, GeNWs exhibit stronger quantum confinement effects. Replacement of H by the more stable ethine group is found to lead to a weakening of the quantum confinement effects of GeNWs.

• 出版日期2006-9-21
• 单位北京大学