Understanding phonon transport properties on Janus XSSe (X = Hf, Pb, Pt) monolayers via density functional theory

Author(s)

Rivera, Victor Jose Ramirez ; Gonzalo, Fredy Mamani ; Piotrowski, Mauricio Jeomar ; Laura, Gohnny Acero ; Arenas, Jorge Sabino Ayala ; Flores, Efracio Mamani

• Document type: Journal article
• Source: MATERIALS TODAY COMMUNICATIONS; v. 41, p. 9-pg., 2024-12-01.

Abstract

Janus monolayers have emerged as promising candidates for thermoelectric applications due to their unique structural and electronic properties. This study investigates the phonon thermal transport of Janus XSSe (X = Hf, Pb, Pt) monolayers using density functional theory (DFT) and Boltzmann Transport Theory (BTT). Our calculations reveal exceptionally low lattice thermal conductivities of 0.80, 1.43, and 11.0 W/mK for HfSSe, PbSSe, and PtSSe, respectively, at 300 K. The transverse acoustic (TA) phonon mode dominates the thermal transport, contributing 42.49%, 46.37%, and 46.82% to the total lattice thermal conductivity in these materials. Significant anharmonicity, characterized by low phonon lifetimes and reduced group velocities, further suppresses the lattice thermal conductivity. Additionally, we report indirect bandgaps of 1.49 eV, 0.64 eV, and 2.25 eV for HfSSe, PbSSe, and PtSSe, respectively. These findings highlight the potential of Janus XSSe monolayers for thermoelectric applications and provide insights into their phonon transport mechanisms. (AU)

• FAPESP's process: 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC