Modeling and Computational Simulation of Two-Dimensional Janus Family Structures for Clean Energy Generation

• Grant number: 24/22899-0
• Support Opportunities: Scholarships in Brazil - Master
• Start date: September 01, 2025
• End date: February 28, 2027
• Field of knowledge: Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
• Principal Investigator: Julio Ricardo Sambrano
• Grantee: Victor José Ramirez Rivera
• Host Institution: Faculdade de Ciências (FC). Universidade Estadual Paulista (UNESP). Campus de Bauru. Bauru , SP, Brazil
• Associated research grant: 13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID

Abstract

The transition to sustainable energy systems has driven the development of technologies aimed at optimizing energy resource usage and reducing greenhouse gas emissions. In this context, thermoelectric devices stand out for their ability to convert waste heat into electricity, offering innovative solutions for energy efficiency. Recently, Janus monolayers have emerged as a promising class of 2D materials characterized by the asymmetric substitution of atoms in their structure, resulting in the breaking of symmetry of the precursor material. This enables the targeted tuning of electronic and thermal properties. This project employs density functional theory (DFT) and Boltzmann transport theory to explore the phonon transport properties and thermoelectric performance of Janus ¿-Sn2XY (X/Y = S, Se, Te) monolayers. The research aims to understand how symmetry breaking influences critical parameters such as thermal conductivity and Seebeck coefficient and to assess the impact of these effects on thermoelectric behavior. The expected results will contribute to the development of more efficient and environmentally sustainable thermoelectric devices aligned with global energy transition goals and the demand for advanced and ecologically responsible technologies. (AU)