Investigation of the lattice thermal transport properties of Janus XClO (X = Cr, Ir) monolayers by first-principles calculations

Abstract

In the context of the global energy crisis, the development of high-performance heat transport devices within nano scales has become increasingly important. Theoretical discovery and evaluation of novel structures with high performance in thermal conductivity by affordable calculations could provide significant instructions for experimental studies focusing on thermoelectric device development. For 2-dimensional (2D) functional materials, their heat transport efficiency is correlated with their electronic properties and structural features. In this study, we computationally investigated the heat transport within Janus XClO (X = Cr, Ir); its structural and electronic properties were well solved by first-principles calculations. Furthermore, to evaluate thermodynamics stability and applicability, ab initio molecular dynamics (AIMD) simulations are conducted. Through a benchmarking study upon these XClO monolayers with different compositions, we noticed that their heat transport efficiency is associated with the percentage of doped magnetic atoms. The theoretical insights provided by this study are highly instructive for future experimental studies focusing on thermal device development.