Four-phonon scattering significantly reduces the predicted lattice thermal conductivity in penta-graphene: A machine learning-assisted investigation

Embellish the following academic abstract: Penta-graphene (PG) has recently been characterized as a novel twodimensional carbon allotrope, exhibiting many unique optoelectronic properties. In this paper, with the assistance of machine learning potential, we meticulously study the phonon thermal conductivity (& kappa;) by solving the state-of-the-art Boltzmann transport equation including both three- and four-phonon scattering. The intrinsic & kappa; of PG is found to be about 298-45 Wm-1 K-1 at 300-900 K, which is much lower than that of graphene. A pivotal revelation arises from our work, indicating the profound influence exerted by four-phonon scattering in mitigating the intrinsic & kappa; of PG. Consequently, our findings underscore the necessity of including the four-phonon scattering mechanism to ensure accurate predictions of & kappa; for PG. Moreover, it is found that the contribution of diffusive phonon modes to the total & kappa; can be neglected despite a strong anharmonicity of PG. Overall, this study provides new insight into the phonon thermal transport in PG, which could be useful for the regulation of thermal properties in PG.