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Transport coefficients in diamond from ab-initio calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Electricity.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 102, no 9, 092106- p.Article in journal (Refereed) Published
Abstract [en]

By combining the Boltzmann transport equation with ab-initio electronic structure calculations, we obtain transport coefficients for boron-doped diamond. We find the temperature dependence of the resistivity and the hall coefficients in good agreement with experimental measurements. Doping in the samples is treated via the rigid band approximation and scattering is treated in the relaxation time approximation. In contrast to previous results, the acoustic phonon scattering is the dominating scattering mechanism for the considered doping range. At room temperature, we find the thermopower, S, in the range 1-1.6 mV/K and the power factor, S-2 sigma, in the range 0.004-0.16 mu W/cm K-2.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2013. Vol. 102, no 9, 092106- p.
National Category
Condensed Matter Physics Engineering and Technology
Research subject
Physics; Engineering Science with specialization in Science of Electricity
Identifiers
URN: urn:nbn:se:uu:diva-196404DOI: 10.1063/1.4794062ISI: 000316085200034OAI: oai:DiVA.org:uu-196404DiVA: diva2:610094
Available from: 2013-03-08 Created: 2013-03-08 Last updated: 2017-12-06Bibliographically approved
In thesis
1. Computational Studies of Electron Transport in Nanoscale Devices
Open this publication in new window or tab >>Computational Studies of Electron Transport in Nanoscale Devices
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, a combination of density functional theory (DFT) based calculations and nonequilibrium Green’s functions are employed to investigate electron transport in molecular switches, molecular cords and nanoscale devices.

  Molecular electronic devices have been proposed as an approach to complement today’s silicon based electronic devices. However, engineering of such miniature devices and design of functional molecular components still present significant challenges.

  First, the way to connect a molecule to conductive electrodes has to be controlled. We study, in a nanoelectrode-nanoparticle platform, how structural changes affect the measured conductance and how current fluctuations due to these structural changes can be decreased. We find that, for reproducible measurements, it is important to have the molecules chemically bonded to the surfaces of adjacent nanoparticles. Furthermore, we show by a combination of DFT and theoretical modeling that we can identify signals from single-molecules in inelastic electron spectroscopy measurements on these devices.

  Second, active elements based on molecules, some examples being switches, rectifiers or memory devices, have to be designed. We study molecular conductance switches that can be operated by light and/or temperature. By tuning the substituents on the molecules, we can optimize the shift of the most conducting molecular orbital and increase the effective coupling between the molecule and the electrodes when going from the OFF to the ON-state of the switches, giving high switching ratio (up to three orders of magnitude). We also study so called mechanoswitches that are activated by a mechanical force elongating the molecules, which means that these switches could operate as sensors.

  Furthermore, we have studied two different classes of compounds that may function either as rigid molecular spacers with a well-defined conductance or as molecular cords. In both cases, we find that it is of great importance to match the conjugation of the anchoring groups with the molecular backbone for high conductance.

  The last part of the thesis is devoted to another interesting semiconductor material, diamond. We have accurately calculated the band structure and effective masses for this material. Furthermore, these results have been used to calculate the Hall coefficient, the resistivity and the Seebeck coefficient.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2013. i-x, 89 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1090
Keyword
Density functional theory, Molecular electronics, Organosilicon chemistry, Diamond, Molecular switches, Nanoelectrode bridge platform, Molecular cords
National Category
Condensed Matter Physics Physical Chemistry
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-209261 (URN)978-91-554-8781-2 (ISBN)
Public defence
2013-11-29, Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Opponent
Supervisors
Available from: 2013-11-08 Created: 2013-10-16 Last updated: 2014-01-23

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Löfås, HenrikGrigoriev, AntonIsberg, JanAhuja, Rajeev

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