Anomalous hybridization complementation effect on phonon transport in heterogeneous nanowire cross junction

Abstract

Abstract Controlling phonon transport via its wave nature in nanostructures can achieve unique properties for various applications. In this paper, thermal conductivity of heterogeneous nano cross junction (hetero-NCJ) is studied through molecular dynamics simulation. It is found that decreasing or increasing the atomic mass of four side wires (SWs) severed as resonators, thermal conductivity of hetero-NCJ is enhanced, which is larger than that of homogeneous NCJ (homo-NCJ). Interestingly, by setting two SWs with larger atomic mass and other two SWs with smaller atomic mass, thermal conductivity of hetero-NCJ is abnormally decreased, which is even smaller than that of homo-NCJ. After further non-equilibrium Green’s function calculations, it is demonstrated that origin of increase is attributed to the hybridization broken induced by unidirectional shift of resonant modes. However, the decrease in thermal conductivity originates from hybridization complementation induced by bidirectional shift of resonant modes, which synergistically blocks phonon transport. This work provides a mechanism for further strengthening resonant hybridization effect and manipulating thermal transport.