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Title: Structural and electronic properties of Si{sub 1–x}Ge{sub x} alloy nanowires

We present first-principles density-functional calculations of Si{sub 1–x}Ge{sub x} alloy nanowires. We show that given the composition of the alloy, the structural properties of the nanowires can be predicted with great accuracy by means of Vegard's law, linearly interpolating the values of a pure Si and a pure Ge nanowire of the same diameter. The same holds, to some extent, also for electronic properties such as the band-gap. We also assess to what extend the band-gap varies as a function of disorder, i.e., how it changes for different random realization of a given concentration. These results make possible to tailor the desired properties of SiGe alloy nanowires starting directly from the data relative to the pristine wires.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4]
  1. Dipartimento di Scienze e Metodi dell'Ingegneria, Centro Interdipartimentale Intermech and En and tech, Università di Modena e Reggio Emilia, via Amendola 2 Pad. Morselli, I-42122 Reggio Emilia (Italy)
  2. (ETSF) and Institut de Ciència de Materials de Barcelona (ICMAB–CSIC), Campus de Bellaterra, 08193 Bellaterra, Barcelona (Spain)
  3. (Italy)
  4. Institut de Ciència de Materials de Barcelona (ICMAB–CSIC), Campus de Bellaterra, 08193 Bellaterra, Barcelona (Spain)
Publication Date:
OSTI Identifier:
22305836
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 15; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACCURACY; BINARY ALLOY SYSTEMS; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; GERMANIUM COMPOUNDS; NANOWIRES; QUANTUM WIRES; RANDOMNESS; SILICON COMPOUNDS; VEGARD LAW