Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations

• Grant number: 15/26434-2
• Support type: Scholarships in Brazil - Post-Doctorate
• Effective date (Start): December 01, 2016
• Effective date (End): November 30, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics
• Principal Investigator: Alex Antonelli
• Grantee: Anderson Silva Chaves
• Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated research grant: 13/08293-7 - CCES - Center for Computational Engineering and Sciences, AP.CEPID
• Associated scholarship(s): 18/01274-0 - Ab initio thermoelectric transport properties of single layer 2D materials and van der Waals heterostructures, BE.EP.PD

Abstract

This project aims to study the structural stability, the electronic and vibrational properties, as well as the transport properties, such as electrical conductivity, Seebeck coefficient and the contributions of electrons and phonons to the thermal conductivity of materials for thermoelectric applications, including: chalcogenide compounds IV-VI, SnSe and SnS, and V-VI, As2Se3 and As2S3, using ab initio calculations. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; CHAVES, ANDERSON S.; MELENDEZ, JUAN J. Ultralow and anisotropic thermal conductivity in semiconductor As2Se3. Physical Chemistry Chemical Physics, v. 20, n. 3, p. 1809-1816, JAN 21 2018. Web of Science Citations: 6.