Science-advisor
REGISTER info/FAQ
Login
username
password
     
forgot password?
register here
 
Research articles
  search articles
  reviews guidelines
  reviews
  articles index
My Pages
my alerts
  my messages
  my reviews
  my favorites
 
 
Stat
Members: 3652
Articles: 2'545'386
Articles rated: 2609

24 June 2024
 
  » arxiv » 2302.00202

 Article overview



Semiclassical Electron and Phonon Transport from First Principles: Application to Layered Thermoelectrics
Anderson S. Chaves ; Michele Pizzochero ; Daniel T. Larson ; Alex Antonelli ; Efthimios Kaxiras ;
Date 1 Feb 2023
AbstractThermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A detailed understanding of energy transport at the nanoscale is thus of paramount importance for developing efficient thermoelectrics. Here, we provide a comprehensive overview of the methodologies adopted for the computational design and optimization of thermoelectric materials from first-principles calculations. First, we introduce density-functional theory, the fundamental tool to describe the electronic and vibrational properties of solids. Next, we review charge and thermal transport in the semiclassical framework of the Boltzmann transport equation, with a particular emphasis on the various scattering mechanisms between phonons, electrons, and impurities. Finally, we illustrate how these approaches can be deployed in determining the figure of merit of tin and germanium selenides, an emerging family of layered thermoelectrics that exhibits a promising figure of merit. Overall, this review article offers practical guidelines to achieve an accurate assessment of the thermoelectric properties of materials by means of computer simulations.
Source arXiv, 2302.00202
Services Forum | Review | PDF | Favorites   
 
Visitor rating: did you like this article? no 1   2   3   4   5   yes

No review found.
 Did you like this article?

This article or document is ...
important:
of broad interest:
readable:
new:
correct:
Global appreciation:

  Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.






ScienXe.org
» my Online CV
» Free

home  |  contact  |  terms of use  |  sitemap
Copyright © 2005-2024 - Scimetrica