Advanced search
Start date
Betweenand

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

Grant number: 18/01274-0
Support Opportunities:Scholarships abroad - Research Internship - Post-doctor
Start date: May 01, 2018
End date: April 30, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Alex Antonelli
Grantee:Anderson Silva Chaves
Supervisor: Efthimios Kaxiras
Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
Institution abroad: 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

Abstract

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)

News published in Agência FAPESP Newsletter about the scholarship:
More itemsLess items
Articles published in other media outlets ( ):
More itemsLess items
VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

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)
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)