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Ab initio thermoelectric transport properties of single layer 2D materials and van der Waals heterostructures

Grant number: 18/01274-0
Support type:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): May 01, 2018
Effective date (End): April 30, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal researcher:Alex Antonelli
Grantee:Anderson Silva Chaves
Supervisor abroad: Efthimios Kaxiras
Home Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Research place: Harvard University, Cambridge, United States  
Associated to the scholarship:15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations, BP.PD


The proposition of this BEPE post-doc project concerns the ab initio investigation of thermoelectric transportproperties of two-dimensional materials and van der Waals heterostructures, formed by graphene, hexagonalboron nitride and transition metal dichalcogenides. The aim is the understanding of the scattering mechanismsof charge carriers and phonons in such systems, which may potentially unravel ways for improvements in itsthermal and electric transport properties while fostering eventual applications. The methodology here will bebased on density functional theory calculations and the solution of Boltzmann transport equation for chargecarriers and phonons in the relaxation time approximation through Fourier interpolation of the bands and theirderivatives. The last topics of this project include the chronogram for its implementation, the way we disseminate the results and, finally, the corresponding references. (AU)

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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)
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)

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