Atomistic Band-Structure Computation for Investigating Coulomb Dephasing and Impurity Scattering Rates of Electrons in Graphene

In this paper, by introducing a generalized quantum-kinetic model which is coupled self-consistently with Maxwell and Boltzmann transport equations, we elucidate the significance of using input from first-principles band-structure computations for an accurate description of ultra-fast dephasing and...

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Published inNanomaterials (Basel, Switzerland) Vol. 11; no. 5; p. 1194
Main Authors Do, Thi-Nga, Huang, Danhong, Shih, Po-Hsin, Lin, Hsin, Gumbs, Godfrey
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.05.2021
MDPI
Subjects
band structure
Band structure of solids
Bias
Boltzmann transport equation
Carbon
Covalent bonds
Crystal structure
Crystals
dephasing
Eigenvalues
Eigenvectors
Electric fields
Electrons
Energy
Energy theory
First principles
Form factors
Graphene
Holes (electron deficiencies)
Impurities
Magnetic fields
Mathematical analysis
Relaxation time
Scattering
tight-binding model
Wave functions
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Summary:In this paper, by introducing a generalized quantum-kinetic model which is coupled self-consistently with Maxwell and Boltzmann transport equations, we elucidate the significance of using input from first-principles band-structure computations for an accurate description of ultra-fast dephasing and scattering dynamics of electrons in graphene. In particular, we start with the tight-binding model (TBM) for calculating band structures of solid covalent crystals based on localized Wannier orbital functions, where the employed hopping integrals in TBM have been parameterized for various covalent bonds. After that, the general TBM formalism has been applied to graphene to obtain both band structures and wave functions of electrons beyond the regime of effective low-energy theory. As a specific example, these calculated eigenvalues and eigen vectors have been further utilized to compute the Bloch-function form factors and intrinsic Coulomb diagonal-dephasing rates for induced optical coherence of electron-hole pairs in spectral and polarization functions, as well as the energy-relaxation time from extrinsic impurity scattering of electrons for non-equilibrium occupation in band transport.
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ISSN:2079-4991
2079-4991
DOI:10.3390/nano11051194