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Title: Bismuth alloying properties in GaAs nanowires

First-principles calculations have been performed to investigate the structural, electronic and optical properties of bismuth alloying in GaAs nanowires. A typical model of Ga{sub 31}As{sub 31} nanowires is introduced for its reasonable band gap. The band gap of GaAs{sub 1−x}Bi{sub x} shrinks clearly with the increasing Bi concentration and the band edge shifts when spin–orbit coupling (SOC) is considered. The insertion of Bi atom leads to hybridization of Ga/As/Bi p states which contributes a lot around Fermi level. Scissor effect is involved. The optical properties are presented, including dielectric function, optical absorption spectra and reflectivity, which are also varied with the increasing of Bi concentrations. - Graphical abstract: Top view of Bi-doped GaAs nanowires. Ga, As, and Bi atoms are denoted with grey, purple and red balls, respectively. Display Omitted - Highlights: • A typical model of Ga{sub 31}As{sub 31} nanowires is introduced for its reasonable band gap. • The band gap of GaAs{sub 1−x}Bi{sub x} shrinks clearly with the increasing Bi concentration. • The band edge shifts when spin–orbit coupling (SOC) is considered. • The insertion of Bi atom leads to hybridization of Ga/As/Bi p states.
Authors:
 [1] ;  [1] ; ; ;  [1] ;  [2] ;  [3] ;  [4]
  1. State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, PO Box 72, Beijing 100876 (China)
  2. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)
  3. State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai 200050 (China)
  4. (Sweden)
Publication Date:
OSTI Identifier:
22274069
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 205; Other Information: Copyright (c) 2013 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; COUPLING; DOPED MATERIALS; ELECTRONIC STRUCTURE; FERMI LEVEL; GALLIUM ARSENIDES; HYBRIDIZATION; QUANTUM WIRES; REFLECTIVITY