First-principles calculation of carrier-phonon scattering in n-type Si1−xGex alloys

Show simple item record Murphy-Armando, Felipe Fahy, Stephen B. 2016-06-02T09:14:05Z 2016-06-02T09:14:05Z 2008-07
dc.identifier.citation MURPHY-ARMANDO, F. & FAHY, S. B. 2008. 'First-principles calculation of carrier-phonon scattering in n-type Si1−xGex alloys'. Physical Review B, 78, 035202. doi:10.1103/PhysRevB.78.035202 en
dc.identifier.volume 78 en
dc.identifier.startpage 35202-1 en
dc.identifier.endpage 35202-14 en
dc.identifier.issn 2469-9969
dc.identifier.issn 2469-9950
dc.identifier.doi 10.1103/PhysRevB.78.035202
dc.description.abstract First-principles electronic structure methods are used to find the rates of inelastic intravalley and intervalley n-type carrier scattering in Si1-xGex alloys. Scattering parameters for all relevant Delta and L intra- and intervalley scattering are calculated. The short-wavelength acoustic and the optical phonon modes in the alloy are computed using the random mass approximation, with interatomic forces calculated in the virtual crystal approximation using density functional perturbation theory. Optical phonon and intervalley scattering matrix elements are calculated from these modes of the disordered alloy. It is found that alloy disorder has only a small effect on the overall inelastic intervalley scattering rate at room temperature. Intravalley acoustic scattering rates are calculated within the deformation potential approximation. The acoustic deformation potentials are found directly and the range of validity of the deformation potential approximation verified in long-wavelength frozen phonon calculations. Details of the calculation of elastic alloy scattering rates presented in an earlier paper are also given. Elastic alloy disorder scattering is found to dominate over inelastic scattering, except for almost pure silicon (x approximate to 0) or almost pure germanium (x approximate to 1), where acoustic phonon scattering is predominant. The n-type carrier mobility, calculated from the total (elastic plus inelastic) scattering rate, using the Boltzmann transport equation in the relaxation time approximation, is in excellent agreement with experiments on bulk, unstrained alloys.. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.rights ©2008 The American Physical Society en
dc.subject Elemental semiconductors en
dc.subject Theory of electronic transport scattering mechanisms en
dc.subject Theory of electronic transport en
dc.subject Disordered solids en
dc.title First-principles calculation of carrier-phonon scattering in n-type Si1−xGex alloys en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Felipe Murphy-Armando, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: en
dc.internal.availability Full text available en 2013-02-20T12:41:24Z
dc.description.version Published Version en
dc.internal.rssid 723346
dc.internal.wokid 172509152
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review B en
dc.internal.copyrightchecked No en
dc.internal.licenseacceptance Yes en
dc.identifier.articleid 035202

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