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Title: Period-doubling reconstructions of semiconductor partial dislocations

Abstract

Atomic-scale understanding and control of dislocation cores is of great technological importance, because they act as recombination centers for charge carriers in optoelectronic devices. Using hybrid density-functional calculations, we present period-doubling reconstructions of a 90 degrees partial dislocation in GaAs, for which the periodicity of like-atom dimers along the dislocation line varies from one to two, to four dimers. The electronic properties of a dislocation change drastically with each period doubling. The dimers in the single-period dislocation are able to interact, to form a dispersive one-dimensional band with deep-gap states. However, the inter-dimer interaction for the double-period dislocation becomes significantly reduced; hence, it is free of mid-gap states. The Ga core undergoes a further period-doubling transition to a quadruple-period reconstruction induced by the formation of small hole polarons. In conclusion, the competition between these dislocation phases suggests a new passivation strategy via population manipulation of the detrimental single-period phase.

Authors:
 [1];  [2];  [1];  [3];  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States); DGIST, Daegu (Korea)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
OSTI Identifier:
1241092
Alternate Identifier(s):
OSTI ID: 1287016
Report Number(s):
NREL/JA-5J00-63881
Journal ID: ISSN 1884-4057
Grant/Contract Number:  
AC36-08GO28308; AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
NPG Asia Materials (Online)
Additional Journal Information:
Journal Name: NPG Asia Materials (Online); Journal Volume: 7; Journal Issue: 9; Related Information: NPG Asia Materials; Journal ID: ISSN 1884-4057
Publisher:
Nature Publishing Group Asia
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; gallium arsenide; dislocations; reconstruction; ab initio calculations; deep levels; passivation; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Park, Ji -Sang, Huang, Bing, Wei, Su -Huai, Kang, Joongoo, and McMahon, William E. Period-doubling reconstructions of semiconductor partial dislocations. United States: N. p., 2015. Web. doi:10.1038/am.2015.102.
Park, Ji -Sang, Huang, Bing, Wei, Su -Huai, Kang, Joongoo, & McMahon, William E. Period-doubling reconstructions of semiconductor partial dislocations. United States. doi:10.1038/am.2015.102.
Park, Ji -Sang, Huang, Bing, Wei, Su -Huai, Kang, Joongoo, and McMahon, William E. Fri . "Period-doubling reconstructions of semiconductor partial dislocations". United States. doi:10.1038/am.2015.102. https://www.osti.gov/servlets/purl/1241092.
@article{osti_1241092,
title = {Period-doubling reconstructions of semiconductor partial dislocations},
author = {Park, Ji -Sang and Huang, Bing and Wei, Su -Huai and Kang, Joongoo and McMahon, William E.},
abstractNote = {Atomic-scale understanding and control of dislocation cores is of great technological importance, because they act as recombination centers for charge carriers in optoelectronic devices. Using hybrid density-functional calculations, we present period-doubling reconstructions of a 90 degrees partial dislocation in GaAs, for which the periodicity of like-atom dimers along the dislocation line varies from one to two, to four dimers. The electronic properties of a dislocation change drastically with each period doubling. The dimers in the single-period dislocation are able to interact, to form a dispersive one-dimensional band with deep-gap states. However, the inter-dimer interaction for the double-period dislocation becomes significantly reduced; hence, it is free of mid-gap states. The Ga core undergoes a further period-doubling transition to a quadruple-period reconstruction induced by the formation of small hole polarons. In conclusion, the competition between these dislocation phases suggests a new passivation strategy via population manipulation of the detrimental single-period phase.},
doi = {10.1038/am.2015.102},
journal = {NPG Asia Materials (Online)},
number = 9,
volume = 7,
place = {United States},
year = {Fri Sep 18 00:00:00 EDT 2015},
month = {Fri Sep 18 00:00:00 EDT 2015}
}

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