Computational studies of III-V compound semiconductors

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Laaksonen, Katri
dc.date.accessioned 2012-08-21T10:54:57Z
dc.date.available 2012-08-21T10:54:57Z
dc.date.issued 2009
dc.identifier.isbn 978-951-22-9724-5
dc.identifier.isbn 978-951-22-9723-8 (printed) #8195;
dc.identifier.issn 1797-9609
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/4578
dc.description.abstract Nitrogen-containing III-V compound semiconductors are uniquely suited for many applications in electronics and optoelectronics. For example, the wide-band-gap semiconductor GaN and its alloys are essential for many recently developed optoelectronic devices such as white light emitting diodes (LEDs) and lasers with colors from red to ultraviolet. The electrical and optical properties of semiconductor materials are mainly determined by a small number of defects and impurities that have been intentionally or unintentionally incorporated into the material. In a compound semiconductor the compositional uniformity can also have an important effect on the electronic properties of the alloy. In this thesis these issues are studied in III-V compound semiconductors with computational modeling. A density-functional theory (DFT) based method is used to determine the structure and energetics of 1) vacancies and substitutional As and In defects in GaN, 2) N interstitial defects in GaAs, 3) vacancies in AlN and 4) GaAsN and GaInN alloys. The results from the defect calculations for the various systems include the most prevalent types of the defects and their most important properties under different growth conditions. Compositional instability in GaInN is studied with multiscale modeling where interaction parameters for the lattice kinetic Monte Carlo simulations of the alloy decomposition are taken from the DFT calculations. The simulations show the high sensitivity of the GaInN decomposition to relatively small variations of the interaction between Ga and In atoms and offer an explanation for the diversity of the alloy decomposition patterns observed in the experiments. en
dc.format.extent Verkkokirja (606 KB, 37 s.)
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Teknillinen korkeakoulu en
dc.relation.ispartofseries Dissertations of Department of Applied Physics, 154 en
dc.relation.haspart [Publication 1]: K. Laaksonen, H.-P. Komsa, E. Arola, T. T. Rantala, and R. M. Nieminen. 2006. Computational study of GaAs1−xNx and GaN1−yAsy alloys and arsenic impurities in GaN. Journal of Physics: Condensed Matter, volume 18, number 44, pages 10097-10114. © 2006 Institute of Physics Publishing. By permission. en
dc.relation.haspart [Publication 2]: K. Laaksonen, M. G. Ganchenkova, and R. M. Nieminen. 2006. Minor component ordering in wurtzite Ga1−xInxN and Ga1−xAlxN. Physica B, volumes 376-377, pages 502-506. en
dc.relation.haspart [Publication 3]: M. G. Ganchenkova, V. A. Borodin, K. Laaksonen, and R. M. Nieminen. 2008. Modeling the compositional instability in wurtzite Ga1−xInxN. Physical Review B, volume 77, 075207. © 2008 American Physical Society. By permission. en
dc.relation.haspart [Publication 4]: K. Laaksonen, H.-P. Komsa, T. T. Rantala, and R. M. Nieminen. 2008. Nitrogen interstitial defects in GaAs. Journal of Physics: Condensed Matter, volume 20, number 23, 235231. © 2008 Institute of Physics Publishing. By permission. en
dc.relation.haspart [Publication 5]: K. Laaksonen, M. G. Ganchenkova, and R. M. Nieminen. 2009. Vacancies in wurtzite GaN and AlN. Journal of Physics: Condensed Matter, volume 21, number 1, 015803. © 2009 Institute of Physics Publishing. By permission. en
dc.subject.other Physics en
dc.title Computational studies of III-V compound semiconductors en
dc.type G5 Artikkeliväitöskirja fi
dc.contributor.department Teknillisen fysiikan laitos fi
dc.subject.keyword III-V semiconductors en
dc.subject.keyword defects en
dc.subject.keyword density functional theory en
dc.identifier.urn URN:ISBN:978-951-22-9724-5
dc.type.dcmitype text en
dc.type.ontasot Väitöskirja (artikkeli) fi
dc.type.ontasot Doctoral dissertation (article-based) en


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