scholarly journals Coupling First-Principles Calculations of Electron–Electron and Electron–Phonon Scattering, and Applications to Carbon-Based Nanostructures

2018 ◽  
Vol 14 (12) ◽  
pp. 6269-6275 ◽  
Author(s):  
Ryan L. McAvoy ◽  
Marco Govoni ◽  
Giulia Galli
Keyword(s):  
First Principles ◽  
Phonon Scattering ◽  
First Principles Calculations ◽  
Electron Phonon Scattering ◽  
Carbon Based

scholarly journals Electron–phonon scattering and excitonic effects in T-carbon

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24515-24520 ◽  
Author(s):  
Xiangtian Bu ◽  
Shudong Wang
Keyword(s):  
Optical Properties ◽  
Perturbation Theory ◽  
First Principles ◽  
Phonon Scattering ◽  
First Principles Calculations ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Excitonic Effects ◽  
Electron Phonon Scattering

Through first-principles calculations combining many-body perturbation theory, we investigate electron–phonon scattering and optical properties including the excitonic effects of T-carbon.

FIRST-PRINCIPLES CALCULATIONS OF ELECTRON-PHONON SCATTERING

2014 ◽  
Vol 17 (N/A) ◽  
pp. 333-383 ◽  
Author(s):  
Jelena Sjakste ◽  
Iurii Timrov ◽  
Paola Gava ◽  
Natalio Mingo ◽  
Nathalie Vast
Keyword(s):  
First Principles ◽  
Phonon Scattering ◽  
First Principles Calculations ◽  
Electron Phonon Scattering

scholarly journals When band convergence is not beneficial for thermoelectrics

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Junsoo Park ◽  
Maxwell Dylla ◽  
Yi Xia ◽  
Max Wood ◽  
G. Jeffrey Snyder ◽  
...  
Keyword(s):  
Charge Carrier ◽  
First Principles ◽  
Design Principle ◽  
Phonon Scattering ◽  
Charge Carrier Concentration ◽  
Deformation Potential ◽  
Interband Scattering ◽  
Improved Performance ◽  
Full Heusler ◽  
Electron Phonon Scattering

AbstractBand convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck coefficient. However, this advantage hinges on the assumption that interband scattering of carriers is weak or insignificant. With first-principles treatment of electron-phonon scattering in the CaMg2Sb2-CaZn2Sb2 Zintl system and full Heusler Sr2SbAu, we demonstrate that the benefit of band convergence can be intrinsically negated by interband scattering depending on the manner in which bands converge. In the Zintl alloy, band convergence does not improve weighted mobility or the density-of-states effective mass. We trace the underlying reason to the fact that the bands converge at a one k-point, which induces strong interband scattering of both the deformation-potential and the polar-optical kinds. The case contrasts with band convergence at distant k-points (as in the full Heusler), which better preserves the single-band scattering behavior thereby successfully leading to improved performance. Therefore, we suggest that band convergence as thermoelectric design principle is best suited to cases in which it occurs at distant k-points.

scholarly journals Electron-phonon scattering and thermoelectric transport in p -type PbTe from first principles

2020 ◽  
Vol 102 (11) ◽  
Author(s):  
Ransell D'Souza ◽  
Jiang Cao ◽  
José D. Querales-Flores ◽  
Stephen Fahy ◽  
Ivana Savić
Keyword(s):  
First Principles ◽  
Phonon Scattering ◽  
Thermoelectric Transport ◽  
P Type ◽  
Electron Phonon Scattering

scholarly journals Prediction of higher thermoelectric performance in BiOCuSe by weakening electron-polar optical phonon scattering

2020 ◽  
Author(s):  
Tianqi Zhao ◽  
Quinn Gibson ◽  
Luke Daniels ◽  
Ben Slater ◽  
Furio Cora
Keyword(s):  
Carrier Mobility ◽  
Figure Of Merit ◽  
Room Temperature ◽  
Phonon Scattering ◽  
Hole Mobility ◽  
Polar Optical Phonon ◽  
First Principles Calculations ◽  
Thermoelectric Figure ◽  
Optical Phonon Scattering ◽  
Electron Phonon Scattering

Abstract BiOCuSe is a promising thermoelectric material, but its applications are hindered by low carrier mobility. We use first principles calculations to analyse electron-phonon scattering mechanisms and evaluate their contributions to the thermoelectric figure of merit ZT. The combined scattering of carriers by polar optical (PO) and longitudinal acoustic (LA) phonons yields an intrinsic hole mobility of 32 cm2 V-1 s-1 at room temperature and a temperature power law of T-1.5, which agree well with experiments. We demonstrate that electron phonon scattering in the Cu-Se layer dominates at low T, while contributions from the Bi-O layer become increasingly significant at higher T. At room temperature, ZT is calculated to be 0.48 and can be improved by 30% through weakening PO phonon scattering in the Cu-Se layer. This finding agrees with the experimental observation that weakening the carrier-phonon interaction by Te substitution in the Cu-Se layer improves mobility and ZT. At high T, the figure of merit is improved by weakening phonon scattering in the Bi-O layer instead. The theoretical ZT limit of BiOCuSe is calculated to be 2.5 at 875 K.

Electron–phonon scattering and mean free paths in D-carbon

2020 ◽  
Vol 22 (7) ◽  
pp. 4010-4014
Author(s):  
Xiangtian Bu ◽  
Shudong Wang
Keyword(s):  
First Principles ◽  
Phonon Scattering ◽  
Interpolation Method ◽  
Wannier Function ◽  
Hot Carrier ◽  
Carrier Scattering ◽  
Electron Phonon Scattering ◽  
Scattering Rates

Through first-principles simulations combined with the Wannier function interpolation method, the hot carrier scattering rates of D-carbon are studied.

scholarly journals How dopants limit the ultrahigh thermal conductivity of boron arsenide: a first principles study

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Mauro Fava ◽  
Nakib Haider Protik ◽  
Chunhua Li ◽  
Navaneetha Krishnan Ravichandran ◽  
Jesús Carrete ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Fermi Level ◽  
First Principles ◽  
Phonon Scattering ◽  
General Trend ◽  
Group Iv ◽  
First Principles Calculations ◽  
Large Hole ◽  
Fermi Level Pinning ◽  
Design Considerations

AbstractThe promise enabled by boron arsenide’s (BAs) high thermal conductivity (κ) in power electronics cannot be assessed without taking into account the reduction incurred when doping the material. Using first principles calculations, we determine the κ reduction induced by different group IV impurities in BAs as a function of concentration and charge state. We unveil a general trend, where neutral impurities scatter phonons more strongly than the charged ones. CB and GeAs impurities show by far the weakest phonon scattering and retain BAs κ values of over ~1000 W⋅K−1⋅m−1 even at high densities. Both Si and Ge achieve large hole concentrations while maintaining high κ. Furthermore, going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity. This informs design considerations on the doping of BAs, and it also suggests a direct way to determine the onset of compensation doping in experimental samples.

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