Interlayer thermal conductance within a phosphorene and graphene bilayer

Abstract

Monolayer graphene possesses unusual thermal properties, and is often considered as a prototype system for the study of thermal physics of low-dimensional electronic/thermal materials, despite the absence of a direct bandgap. Another two-dimensional (2D) atomic layered material, phosphorene, is a natural p-type semiconductor and it has attracted growing interest in recent years. When a graphene monolayer is overlaid on phosphorene, the hybrid van der Waals (vdW) bilayer becomes a potential candidate for high-performance thermal/electronic applications, owing to the combination of the direct-bandgap properties of phosphorene with the exceptional thermal properties of graphene. In this work, the interlayer thermal conductance at the phosphorene/graphene interface is systematically investigated using classical molecular dynamics (MD) simulation. The transient pump-probe heating method is employed to compute the interfacial thermal resistance (R) of the bilayer. The predicted R value at the phosphorene/graphene interface is 8.41 × 10 K m W at room temperature. Different external and internal conditions, i.e., temperature, contact pressure, vacancy defect, and chemical functionalization, can all effectively reduce R at the interface. Numerical results of R reduction as a function of temperature, interfacial coupling strength, defect ratio, or hydrogen coverage are reported with the most R reduction amounting to 56.5%, 70.4%, 34.8% and 84.5%, respectively.

Tuning Thermal Transport Through Atomically Thin Ti3C2Tz MXene by Current Annealing in Vacuum

“…For a better comparison, the TBC values measured at RT before (blue) and after (red) current annealing at ≈ 650K for all the tested devices are shown in Figure d. Also, the comparison between our measured TBC values with the theoretical and experimental values in the literature is presented in Section S8 of the SI file . Overall, the extracted thermal resistance at the Ti 3 C 2 T z /SiO 2 interface is within the range of reported values for the interfaces of stacked 2D materials.…”

Energy coupling across low-dimensional contact interfaces at the atomic scale

“…Since the only energy dissipation channel in the heterostructure is through the heated monolayer to the substrate, correlations between the temperature difference and energy evolution can be used to calculate the interfacial thermal resistance without the awareness of specific heat. This technique has been used in our research to study the interfacial thermal transport across graphene-h-BN [80], graphene-phosphorene [81], graphene-stanene [82], silicene-silicon [83], graphene-silicon [84] and graphene-copper [85] interfaces. Compared to the NEMD method, the transient technique focuses on the dynamic response of the hybrid system and therefore can greatly reduce the computation time.…”

Overcoming Zinc Oxide Interface Instability with a Methylammonium‐Free Perovskite for High‐Performance Solar Cells

“…Organic–inorganic metal halide perovskites are promising next‐generation materials for solar cells due to their tunable band gap, long carrier diffusion length, strong optical absorption, defect tolerance, use of low‐cost materials, and high power conversion efficiency (PCE) . To date, perovskite solar cells (PSCs) with record PCE have been led by devices with metal oxide n‐type layers, with PCE now reaching 23.7% .…”