Surface dangling bond states and band-lineups in hydrogen-terminated Si, Ge, and Ge/Si nanowires

Abstract

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 e(+/-) 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 e(+/-) for isolated atoms indicate that this nearly constant value is a periodic-table atomic property.

arXiv comment4 pages, 5 figures, two-column format

References in corpus (5)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Selfconsistent order-N density-functional calculations for very large systems
• One-Dimensional Hole Gas in Germanium/Silicon Nanowire Heterostructures
• Structures of Si and Ge nanowires in the sub-nanometer range

Cited by in corpus (6)

• Strain Modulated Electronic Properties of Ge Nanowires - A First Principles Study
• Band structure of Si/Ge core-shell nanowires along [110] direction modulated by external uniaxial strain
• Confined states in multiple quantum well structures of Si${}_n$Ge${}_n$ nanowire superlattices
• Half-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping
• A Finite-Size Supercell Correction Scheme for Charged Defects in One-Dimensional Systems
• Electron-acoustic-phonon interaction in core/shell Ge/Si and Si/Ge nanowires