Ultralow lattice thermal conductivity in monolayer C3N as compared to graphene

Abstract

Using density functional theory and the Boltzmann transport equation for phonons, we demonstrate that the thermal conductivity is massively reduced in monolayer C₃N as compared to isostructural graphene. We show that larger phase space for three-phonon scattering processes is available in monolayer C₃N, which results in much shorter phonon life-times. Although both materials are characterized by sp² hybridisation, anharmonicity effects are found to be enhanced for the C–N and C–C bonds in monolayer C₃N, reflected by a Grüneisen parameter of −8.5 as compared to −2.2 in graphene. The combination of these properties with the fact that monolayer C₃N is organic, non-toxic, and built of earth abundant elements gives rise to great potential in thermoelectric applications.