Paper Details
Abstract
Pentagonal two-dimensional (2D) materials, such as penta-XP$_5$ (X = Al, Ga, In), exhibit promising properties for thermoelectric and optoelectronic applications. However, their thermal transport characteristics remain underexplored due to the high computational cost of first-principles phonon calculations. In this study, we employ on-the-fly machine learning potentials (FMLP) combined with DFT to investigate the lattice thermal conductivity of penta-XP$_5$ monolayers. All structures are found to be thermodynamically and mechanically stable. At room temperature, thermal conductivities are predicted to be 6.09, 6.51, and 1.82 ~W/mK for AlP$_5$, GaP$_5$, and InP$_5$, respectively. These results highlight the potential of penta-XP$_5$ monolayers for nanoscale thermal management and thermoelectric applications.