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Period-doubling reconstructions of semiconductor partial dislocations
- Period-doubling reconstructions of semiconductor partial dislocations
- Park, JS[Park, Ji-Sang]; Huang, B[Huang, Bing]; Wei, SH[Wei, Su-Huai]; Kang, J[Kang, Joongoo]; McMahon, WE[McMahon, William E.]
- DGIST Authors
- Kang, J[Kang, Joongoo]
- Issue Date
- NPG Asia Materials, 7
- Article Type
- Dislocation Core; Dislocation Lines; Electronic Properties; Hybrid Density Functional Calculations; Optoelectronic Devices; Partial Dislocations; Passivation Strategy; Period Doubling; Recombination Centers; Repair; Single Period
- 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° 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. The competition between these dislocation phases suggests a new passivation strategy via population manipulation of the detrimental single-period phase. © 2015 Nature Publishing Group All rights reserved.
- Nature Publishing Group
- Related Researcher
Kang, Joon Goo
Computational Materials Theory Group
Computational Materials Science ＆ Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
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- Department of Emerging Materials ScienceComputational Materials Theory Group1. Journal Articles
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