Ultralow lattice thermal conductivity in monolayer C3N as compared to graphene

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