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Structural analysis of dilute-nitride zinc blende InxGa1−xNyAs1−y cluster by a semiempirical quantum chemistry study
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-2442-1809
Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology.
Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology.
2007 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 101, no 12, 123707-1-123707-6 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2007. Vol. 101, no 12, 123707-1-123707-6 p.
Keyword [en]
Bonding; Dissociation; Indium compounds; Nitrides; Quantum chemistry; Structural analysis; Lattice site; Mole fraction; N-N pairs; Total energy
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:kth:diva-8238DOI: 10.1063/1.2748626ISI: 000247625700067Scopus ID: 2-s2.0-34547354484OAI: oai:DiVA.org:kth-8238DiVA: diva2:13503
Note
QC 20100730Available from: 2008-04-18 Created: 2008-04-18 Last updated: 2017-12-14Bibliographically approved
In thesis
1. Optical Properties of Low Dimensional Semiconductor Materials
Open this publication in new window or tab >>Optical Properties of Low Dimensional Semiconductor Materials
2008 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

This dissertation presents a serial study on optical properties of different semiconductor materials. Three main types of studies are addressed: The role of doping levels of N and Al atoms in the room-temperature photoluminescence (PL) of 4H-SiC films for optoelectronic applications; the use of a basic Monte Carlo method combined with probability calculations of the time-dependent Schroedinger equation to manifest multi-photon absorption and emission of II-VI compound quantum dots (QDs) for bioimaging; a theoretical quantum chemistry approach to study of structure and optical properties of InGaAsN and GaAs clusters for laser technology applications. 4H-SiC films were grown on AlN/SiC(100) substrates by a chemical vapour deposition (CVD) system. Three well-defined room-temperature PL peaks close to the band-gap energy were observed. By a detailed theoretical analysis of optical transitions in the samples, it was found that the PL peaks are most probably due to the optical transitions between impurity levels and band edges, and the transition between the second minimum of the conduction band and the top of the valance band. Special attention has been paid to effects of doping levels of N and Al impurities. Optical transitions in several II-VI semiconductor QDs have been studied by a quantum Monte Carlo method. We model the QD energy band structure by a spherical square quantum well and the electrons in the conduction band and holes in the valence band by the effective mass approximation. The optical probabilities of optical transitions induced by ultrafast and ultraintense laser pulses are calculated from the time-dependent Schroedinger equation. With the inclusion of the nonradiative electron-phonon processes, the calculated absorption and emission spectra are in agreement with experimental work. The dynamic processes and up-conversion luminescence of the QDs, required for many applications including bio-imaging, are demonstrated. Quantum chemistry is used to study InGaAsN and GaAs nano systems. The molecular structures of a series of dilute-nitride zinc blende InGaNAs clusters are examined from the energy point of view with a semi-empirical method. The optimum cluster configurations are identified by which we can identify the detailed bonding structures and the effects of In mole fraction. After proper geometry construction, an effective central insertion scheme has been implemented to study the electronic band structures of GaAs at the first-principles level. The formation of energy bands and quantum confinement effects have been revealed, thus providing theoretical support for laser design.

Place, publisher, year, edition, pages
Stockholm: KTH, 2008. 58 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2008:8
Keyword
Semiconductor, Low dimensional, optics
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-4699 (URN)978-91-7178-909-9 (ISBN)
Public defence
2008-04-29, FA31, Roslagstullsbacken 21, AlbaNova, Stockholm, 14:00
Opponent
Supervisors
Note
QC 20100730Available from: 2008-04-18 Created: 2008-04-18 Last updated: 2010-07-30Bibliographically approved

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