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Study of doping effects in As2Se3 and As2S3 from first-principles calculations

Grant number: 19/26088-8
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): February 01, 2020
Effective date (End): January 31, 2022
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:16/23891-6 - Computer modeling of condensed matter, AP.TEM

Abstract

The purpose of the study is to determine and characterize, through first-principle calculations, doping impurities that modify the transport properties of electric carriers in the As2Se3 and As2S3 calcogen compounds, in order to maximize their figures of merit, aiming at the use of compounds in thermoelectric applications. (AU)

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Scientific publications (7)
(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.; 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, . (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, . (19/26088-8, 15/26434-2, 18/01274-0, 17/26105-4, 16/23891-6)
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., . (19/26088-8, 18/01274-0, 17/26105-4, 16/23891-6, 15/26434-2)
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., . (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8)
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, . (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)
CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 207, p. 10-pg., . (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8, 21/03224-3)
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., . (19/26088-8, 10/16970-0, 17/26105-4, 13/08293-7, 16/23891-6, 15/26434-2)

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