Unusual Twisting Phonons and Breathing Modes in Tube‐Terminated Phosphorene Nanoribbons and Their Effects on Thermal Conductivity

Abstract By studying tube‐terminated phosphorene nanoribbons (PNRs), it is found that unusual phonon and thermal properties can emerge from topologically new edges. The lattice dynamics calculations show that in tube‐terminated PNRs, the breaking of rotation symmetry suppresses the degeneracy of phonon modes, causing the emergence of twisting mode. An anomalous change of an out‐of‐plane acoustic mode to breathing modes with nonzero energy at the center of Brillouin zone occurs when the phosphorene sheet is converted into a tube‐terminated PNR. These unusual twisting and breathing modes provide a larger phase space for scattering phonons, thus explaining the low thermal conductivity of tube‐terminated PNRs revealed by molecular dynamics calculations. Due to the change in the stress field distribution caused by the tube edge, a nearly strain‐independent thermal conductivity in tube‐terminated PNRs is observed, which is in contrast to the apparent enhancement of thermal conductivity in pristine and dimer‐terminated PNRs under tensile strain. The work reveals intriguing phononic and thermal behaviors of tube‐terminated 2D materials.