Heat Dissipation and Thermoelectric Performance of InSe-Based Monolayers: A Monte Carlo Simulation Study

TL;DR

This study uses Monte Carlo simulations to analyze heat transfer and thermoelectric properties of InSe-based monolayers, revealing strain and structural effects on their suitability for energy and thermal management in nanoelectronics.

Contribution

It provides new insights into how strain and structural asymmetry influence phonon transport and thermoelectric performance in InSe monolayers.

Findings

Strained InSe shows the lowest peak temperature during heating.

Janus In2SeTe exhibits high Seebeck coefficient and low thermal conductivity.

Strain engineering enhances phonon transport tuning.

Abstract

Using nonequilibrium Monte Carlo simulations of the phonon Boltzmann transport equation, we study transient heat transfer in five indium-based two-dimensional monolayers: Janus monolayers In$_2$SeTe and In$_2$SSe, pristine InSe, and InSe under 4$\%$ and 6$\%$ tensile strain. In this work, the potential of these materials for energy conversion in thermoelectric generators and hotspot control in metal-oxide-semiconductor field-effect transistors is investigated. A promising option for an effective heat dissipation and enhanced transistor reliability is found to be a strained InSe, which shows the lowest peak temperature during the heating among the studied materials. On the other hand, with a high Seebeck coefficient, low thermal conductivity, and an improved figure of merit, the Janus In$_2$SeTe monolayer, compensates for its increased phonon scattering to reach the maximum temperature, making it a potent thermoelectric material. Our findings emphasis the importance of strain engineering and structural asymmetry in tuning phonon transport, enabling material optimization for next-generation nanoelectronic and energy-harvesting devices.