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Structural analysis...
Structural analysis of dilute-nitride zinc blende InxGa1−xNyAs1−y cluster by a semiempirical quantum chemistry study
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- Han, Tiantian (författare)
- KTH,Teoretisk kemi
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- Fu, Ying (författare)
- KTH,Teoretisk kemi
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- Wang, S.-M. (författare)
- Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology
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- Larsson, A. (författare)
- Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology
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(creator_code:org_t)
- AIP Publishing, 2007
- 2007
- Engelska.
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 101:12, s. 123707-1-123707-6
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We have studied the total energy of a series of dilute-nitride zinc blende Inx Ga1-x Ny As1-y cluster configurations using a semiempirical quantum chemistry method. It was found that In-N bonding is favorable from an energy point of view when the N atom is substitutional (replacing an As atom at the regular zinc blende lattice site) and the In mole fraction is smaller than 25%. In-N bonding is always favorable when the N atom is interstitial. Furthermore, an analysis of the incorporation of N-N pairs showed that substitutional incorporation is favored over interstitial. In addition, the dissociation of a N-N pair was found to depend on the local environment, being either In rich or In-free, along the dissociation trajectory when the average In mole fraction is high. The theoretical results are in agreement with experimental results.
Nyckelord
- Bonding; Dissociation; Indium compounds; Nitrides; Quantum chemistry; Structural analysis; Lattice site; Mole fraction; N-N pairs; Total energy
- TECHNOLOGY
- TEKNIKVETENSKAP
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