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    First-principles theory of nonradiative carrier capture via multiphonon emission

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    Genre
    Journal Article
    Date
    2014-08-18
    Author
    Alkauskas, A
    Yan, Q
    Van de Walle, CG
    Subject
    cond-mat.mtrl-sci
    cond-mat.mtrl-sci
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/5862
    
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    DOI
    10.1103/PhysRevB.90.075202
    Abstract
    We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including electron-phonon coupling matrix elements, are computed consistently using state-of-the-art electronic structure techniques based on hybrid density functional theory. These provide a significantly improved description of bulk band structures, as well as defect geometries and wave functions. In order to properly describe carrier capture processes at charged centers, we put forward an approach to treat the effect of long-range Coulomb interactions on scattering states in the framework of supercell calculations. We also discuss the choice of initial conditions for a perturbative treatment of carrier capture. As a benchmark, we apply our theory to several hole-capturing centers in GaN and ZnO, materials of high technological importance in which the role of defects is being actively investigated. Calculated hole capture coefficients are in good agreement with experimental data. We discuss the insights gained into the physics of defects in wide-band-gap semiconductors, such as the strength of electron-phonon coupling and the role of different phonon modes. © 2014 American Physical Society.
    Citation to related work
    American Physical Society (APS)
    Has part
    Physical Review B - Condensed Matter and Materials Physics
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/5844
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