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

• Grant number: 15/26434-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: December 01, 2016
• End date: November 30, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alex Antonelli
• Grantee: Anderson Silva Chaves
• Host 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

(8)

(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)

CHAVES, ANDERSON S.; ANTONELLI, ALEX; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B, v. 102, n. 12, SEP 11 2020. (19/26088-8, 15/26434-2, 18/01274-0, 17/26105-4, 16/23891-6)

CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B, v. 104, n. 11, SEP 24 2021. (19/26088-8, 16/23891-6, 17/26105-4, 13/08293-7, 15/26434-2, 10/16970-0)

CHAVES, ANDERSON S.; ANTONELLI, ALEX; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. PHYSICAL REVIEW B, v. 102, n. 12, p. 6-pg., 2020-09-11. (19/26088-8, 18/01274-0, 17/26105-4, 16/23891-6, 15/26434-2)

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. (13/08293-7, 15/26434-2, 13/14065-7)

CHAVES, ANDERSON S.; GONZALEZ-ROMERO, ROBERT LUIS; MELENDEZ, JUAN J.; ANTONELLI, ALEX. Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe. Physical Chemistry Chemical Physics, v. 23, n. 2, p. 900-913, JAN 14 2021. (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)

CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Out-of-plane thermoelectric performance for p-doped GeSe. PHYSICAL REVIEW B, v. 105, n. 20, p. 10-pg., 2022-05-06. (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8)

CHAVES, ANDERSON S.; PIZZOCHERO, MICHELE; LARSON, DANIEL T.; ANTONELLI, ALEX; KAXIRAS, EFTHIMIOS. Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics. JOURNAL OF COMPUTATIONAL ELECTRONICS, v. N/A, p. 29-pg., 2023-06-21. (19/26088-8, 10/16970-0, 17/26105-4, 13/08293-7, 16/23891-6, 15/26434-2)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 207, p. 10-pg., 2022-05-01. (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8, 21/03224-3)