Thermal Transport in Phosphorene

Abstract

Phosphorene, a novel elemental 2D semiconductor, possesses fascinating chemical and physical properties which are distinctively different from other 2D materials. The rapidly growing applications of phosphorene in nano/optoelectronics and thermoelectrics call for comprehensive studies of thermal transport properties. In this Review, based on the theoretical and experimental progresses, the thermal transport properties of single-layer phosphorene, multilayer phosphorene (nanofilms), and bulk black phosphorus are summarized to give a general view of the overall thermal conductivity trend from single-layer to bulk form. The mechanism underlying the discrepancy in the reported thermal conductivity of phosphorene is discussed by reviewing the effect of different functionals and cutoff distances on the thermal transport evaluations. This Review then provides fundamental insight into the thermal transport in phosphorene by reviewing the role of resonant bonding in driving giant phonon anharmonicity and long-range interactions. In addition, the extrinsic thermal conductivity of phosphorene is reviewed by discussing the effects of strain and substrate, together with phosphorene based heterostructures and nanoribbons. This Review summarizes the progress of thermal transport in phosphorene from both theoretical calculations and experimental measurements, which would be of significance to the design and development of efficient phosphorene based nanoelectronics.

Thermal Transport in 2D Semiconductors—Considerations for Device Applications

“…Figure a shows the atomic structure of black phosphorene, stacked together into black phosphorene by van der Waals force, and each atom is bonded to three neighboring atoms in sp hybridization configuration . Theoretically, it was predicted that phonon transport along zigzag (ZZ) direction is preferred compared to armchair (AC) direction and many first principles calculations have investigated this interesting anisotropic thermal transport, which is attributed to structural‐asymmetry‐induced phonon group velocity and relaxation time. It was demonstrated as well that the strain would have an inconsistent effect on the thermal transport along these two directions.…”

Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations

“…However, the exact thermal conductivity values depend sensitively on the cutoff distance in the anharmonic lattice dynamics calculations and the exchange-correlation functionals in the density function theory (DFT) calculations; see Ref. 17 for a review.…”

Remarkable Reduction of Interfacial Thermal Resistance in Nanophononic Heterostructures

“…We select BP as an example because it has drawn a great deal of attention due to its unique thermal properties. For example, a strong anisotropy was found in thermal transport behavior of BP in both ballistic [40] and diffusive regimes, [4,[41][42][43][44][45][46] attributed to the puckered honeycomb structure. Moreover, benefited by the orthogonal prominent electrical and thermal conductance, high thermoelectric performance is expected in BP, [47,48] which can be further enhanced by strain.…”