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Thermal transport properties of monolayer phosphorene： a mini-review of theoretical studies

Frontiers in Energy 2018年第1期12卷 87-96页

作者： Guangzhao QIN Ming HU Institute of Mineral Engineering Division of Materials Science andEngineering Faculty of Georesources and Materials EngineeringRWTH Aachen University Aachen 52064 Germany Institute of Mineral Engineering Division of Materials Science andEngineering Faculty of Georesources and Materials EngineeringRWTH Aachen University Aachen 52064 Germany Aachen Institutefor Advanced Study in Computational Engineering Science (AICES) RWTH Aachen University Aachen 52062 Germany

Phosphorene, a two-dimensional （2D） elemen- tal semiconductor with a high carrier mobility and intrinsic direct band gap, possesses fascinating chemical and physical properties distinctively different from other 2D materials. Its rapidly growing applications in nano-/opto- electronics and thermoelectrics call for fundamental understanding of the thermal transport properties. Con- sidering the fact that there have been so many studies on the thermal transport in phosphorene, it is on emerging demand to have a review on the progress of previous studies and give an outlook on future work. In this mini- review, the unique thermal transport properties of phos- phorene induced by the hinge-like structure are examined. There exists a huge deviation in the reported thermal conductivity of phosphorene in literature. Besides, the mechanism underlying the deviation is discussed by reviewing the effect of different functionals and cutoff distance in calculating the thermal transport properties of phosphorene. It is found that the van der Waals （vdW） interactions play a key role in the formation of resonant bonding, which leads to long-ranged interactions. Taking into account of the vdW interactions and including the long-ranged interactions caused by the resonant bonding with large cutoff distance are important for getting the accurate and converged thermal conductivity of phosphor- ene. Moreover, a fundamental insight into the thermal transport is provided based on the review of resonant bonding in phosphorene. This mini-review summarizes theprogress of the thermal transport in phosphorene and gives an outlook on future horizons, which would benefit the design of phosphorene based nano-electronics.

关键词： thermal transport phosphorene resonantbonding

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