Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics

Author(s)

Chaves, Anderson S. ; Pizzochero, Michele ; Larson, Daniel T. ; Antonelli, Alex ; Kaxiras, Efthimios

• Document type: Journal article
• Source: JOURNAL OF COMPUTATIONAL ELECTRONICS; v. N/A, p. 29-pg., 2023-06-21.

Abstract

Thermoelectrics 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. (AU)

• FAPESP's process: 19/26088-8 - Study of doping effects in As2Se3 and As2S3 from first-principles calculations
• Grantee: Anderson Silva Chaves
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• FAPESP's process: 10/16970-0 - Computational modeling of condensed matter: a multiscale approach
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster
• Grantee: Alex Antonelli
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
• Grantee: Alex Antonelli
• Support Opportunities: Research Projects - Thematic Grants
• FAPESP's process: 15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations
• Grantee: Anderson Silva Chaves
• Support Opportunities: Scholarships in Brazil - Post-Doctoral