No abstract

Low thermal conductance across interface is often the limiting factor in managing heat in many advanced device applications. The most commonly used approach to enhance the thermal conductance is to reduce/eliminate the interfacial structural defects. Using a graphene/h-BN (Gr/h-BN) interface, we show surprisingly that topological defects are able to enhance the thermal conductance across the interface. It is found that the phonon transmission across the Gr/h-BN interface with 5|7 defects is higher than that of the pristine interface, which is in strong contrast to the common notion that interface defects promote phonon scattering. By analyzing the strain distribution and phonon vibrational spectra, we find that this abnormal enhancement in interfacial thermal conductance originates from the localization of the stress fields arising from misfit dislocations and their out-of-plane deformations at the interface. In the presence of the defects, the overall mismatch strain is reduced. In addition, the out-of-plane deformations screen the long-ranged dislocation strain fields, resulting in the stress fields to be localized only at the cores of the defects. This abnormal mechanism provides a new dimension to enhance the interfacial thermal conductance in two-dimensional heterostructures.

The edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the most stable one among all the considered edges. Surprisingly, this highly stable edge exhibits a novel nanotube-like structure, which is topologically distinctively different from any previously reported edge reconstruction. We further show that this new edge type can form easily, with an energy barrier of only 0.234 eV. It may be the dominant edge type at room temperature under vacuum conditions or even under low hydrogen gas pressure. The calculated band structure reveals that the reconstructed edge possesses a bandgap of 1.23 eV. It is expected that this newly found edge structure may stimulate more studies in uncovering other novel edge types and further exploring their practical applications.