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 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.

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 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 Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe

2021 ◽  
Author(s):  
Anderson S. Chaves ◽  
Robert Luis González-Romero ◽  
Juan J. Meléndez ◽  
Alex Antonelli
Keyword(s):  
Energy Harvesting ◽  
Charge Carrier ◽  
First Principles ◽  
First Principles Calculations ◽  
Thermoelectric Transport ◽  
Carrier Scattering ◽  
Thermoelectric Transport Properties ◽  
Properties Of Materials ◽  
P Type ◽  
Charge Carrier Scattering

Efficient ab initio computational methods for the calculation of the thermoelectric transport properties of materials are of great interest for energy harvesting technologies.

Sign in / Sign up

Export Citation Format

Share Document