title: Remarkable reduction of thermal conductivity in phosphorene phononic crystal.
abstract: Phosphorene has received much attention due to its interesting physical and chemical properties, and its potential applications such as thermoelectricity. In thermoelectric applications, low thermal conductivity is essential for achieving a high figure of merit. In this work, we propose to reduce the thermal conductivity of phosphorene by adopting the phononic crystal structure, phosphorene nanomesh. With equilibrium molecular dynamics simulations, we find that the thermal conductivity is remarkably reduced in the phononic crystal. Our analysis shows that the reduction is due to the depressed phonon group velocities induced by Brillouin zone folding, and the reduced phonon lifetimes in the phononic crystal. Interestingly, it is found that the anisotropy ratio of thermal conductivity could be tuned by the 'non-square' pores in the phononic crystal, as the phonon group velocities in the direction with larger projection of pores is more severely suppressed, leading to greater reduction of thermal conductivity in this direction. Our work provides deep insight into thermal transport in phononic crystals and proposes a new strategy to reduce the thermal conductivity of monolayer phosphorene.
authors.affiliation: Department of Physics, National University of Singapore, Singapore 117542, Singapore.
authors.forename: Wen
authors.initials: W
authors.lastname: Xu
authors.forename: Gang
authors.initials: G
authors.lastname: Zhang
mesh_terms: D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D060739:Phonons; D010758:Phosphorus / Q000737:chemistry*; D013696:Temperature; D013814:Thermal Conductivity
chemical_list: D010758:Phosphorus