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Title: Electronic states of lithium passivated germanium nanowires: An ab-initio study

A study of the electronic and structural properties of germanium nanowires (GeNWs) was performed using the ab-initio Density Functional Theory within the generalized gradient approximation where electron-ion interactions are described by ultrasoft pseudopotentials. To study the effects of the lithium in the surface of the GeNWs we compare the electronic band structures of Hydrogen passivated GeNWs with those of partial and totally Li passivated GeNWs. The nanowires were constructed in the [001], [111] and [110] directions, using the supercell model to create different wire diameters. The results show that in the case of partial Li passivation there are localized orbitals near the valence band maximum, which would create a p-doped-kind of state. The total Li passivation created metallic states for all the wires.
Authors:
; ; ;  [1]
  1. Instituto Politécnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, 04430 D.F. (Mexico)
Publication Date:
OSTI Identifier:
22280287
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1598; Journal Issue: 1; Conference: LDSD 2011: 7. international conference on low dimensional structures and devices, Telchac (Mexico), 22-27 May 2011; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRON-ION COUPLING; GERMANIUM; HYDROGEN; LITHIUM; PASSIVATION; POTENTIALS; QUANTUM WIRES; SURFACES; VALENCE