Two-Dimensional TMDs thermoelectric transport within ab initio approach

• Grant number: 23/17765-1
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: April 01, 2024
• End date: February 29, 2028
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alex Antonelli
• Grantee: Mateus Corradini Lopes
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

The aim of this project is to study the thermoelectric transport properties of two-dimensional TMDs (Transition-metal dichalcogenides) by combining ab initio calculations and the Boltzmann's semiclassical transport theory, in such a way that the different scattering processes are treated explicitly, thus avoiding the use of the constant relaxation time approximation (CRTA). In this way, we are able to determine the relative relevance among the scattering processes in the material, thus determining the most relevant mechanism at play in different regimes. This information is fundamental in the search for strategies to improve transport properties, since knowing the dominant mechanism indicates which physical aspect of the material can be altered in order to obtain a substantial change in the properties.