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A First-Principles Study of Electronic, Structural, and Transport Properties of Clathrates for Thermoelectric Applications

Grant number: 13/14065-7
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): November 01, 2014
Effective date (End): August 31, 2015
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Alex Antonelli
Grantee:Robert Luis González Romero
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Associated research grant:10/16970-0 - Computational modeling of condensed matter: a multiscale approach, AP.TEM


This project aims to study, through first-principles calculations, the structural stability, electronic and vibrational properties, and transport properties such as, electrical conductivity, the Seebeck coefficient, and the electronic contribution to the thermal conductivity of semiconductor Ge clathrates, containing rare earth atoms guests, which are materials of interest for thermoelectric applications. The project involves collaboration with Prof. Caetano R. Miranda and an experimental group led by Prof. Marcos A. Avila, both at UFABC, and Prof. Avila's group works in the area of synthesis of these materials.

Scientific publications (5)
(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)
MELENDEZ, JUAN J.; GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX. Quasiparticle bands and optical properties of SnSe from an ab initio approach. COMPUTATIONAL MATERIALS SCIENCE, v. 152, p. 107-112, SEP 2018. Web of Science Citations: 1.
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.
GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; MELENDEZ, JUAN J. Insights into the thermoelectric properties of SnSe from ab initio calculations. Physical Chemistry Chemical Physics, v. 19, n. 20, p. 12804-12815, MAY 28 2017. Web of Science Citations: 20.
GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, A. Estimating carrier relaxation times in the Ba8Ga16Ge30 clathrate in the extrinsic regime. Physical Chemistry Chemical Physics, v. 19, n. 4, p. 3010-3018, 2017. Web of Science Citations: 5.
GONZALEZ-ROMERO, ROBERT L.; MIRANDA, CAETANO R.; AVILA, MARCOS A.; ANTONELLI, ALEX. Hosting of La3+ guest ions in type-I Ge clathrates: A first-principles characterization for thermoelectric applications. COMPUTATIONAL MATERIALS SCIENCE, v. 122, p. 46-56, SEP 2016. Web of Science Citations: 2.

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