Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study

Xu, Wen; Zhu, Liyan; Cai, Yongqing; Zhang, Gang; Li, Baowen

doi:10.1063/1.4922118

Cited by 74 publications

(91 citation statements)

References 40 publications

(57 reference statements)

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“…A few classical molecular dynamics simulations have been performed to calculate in-plane thermal conductivity of monolayer BP. [ 17,28,29 ] Although the anisotropic thermal conductivity is observed in these studies, the thermal conductivity is found to change more than an order of magnitude depending on the empirical interatomic potentials employed. Alternatively, fi rst-principles-based thermal conductivity calculation methods have been proposed recently and have been demonstrated to be able to predict the thermal conductivity of many materials without any adjustable parameters.…”

Section: Introductionmentioning

confidence: 85%

Revealing the Origins of 3D Anisotropic Thermal Conductivities of Black Phosphorus

Zhu

Park

Chen

et al. 2016

Adv Elect Materials

103

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optical, [6][7][8] and thermal properties. [9][10][11][12][13][14][15][16][17][18] BP has an orthorhombic structure with puckered layers of sp 3 -hybridized phosphorus atoms along the armchair direction and van der Waals interactions between layers. [ 2 ] The structure of BP makes it the most thermodynamically stable phosphorus allotrope at ambient temperature and pressure. Both monolayer (also called phosphorene) and few-layer BP fl akes obtained from mechanical exfoliation [ 19,20 ] have proven to be anisotropic 2D semiconductors with high carrier mobility, [ 5,[19][20][21] possessing a direct band gap tunable from 0.3 to 1.0 eV. [ 22 ] This combination of properties makes BP a great candidate for use in the next generation nanoelectronic and nanophotonic devices, compared even favorably to other well-studied 2D materials such as graphene, hexagonal boron nitride, and molybdenum disulfi de. [23][24][25] One unique feature of BP is the inverse dependence of its in-plane electronic and thermal transport on the crystalline orientation: a higher electrical conductivity is associated with a lower thermal conductivity in the armchair direction and vice versa for the zigzag direction, which has been predicted in previous studies. [ 4,9 ] To date, experimental investigations on the anisotropic thermal properties of BP mainly focused on thin fi lms; thermal

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Section: Introductionmentioning

confidence: 85%

Revealing the Origins of 3D Anisotropic Thermal Conductivities of Black Phosphorus

Zhu

Park

Chen

et al. 2016

Adv Elect Materials

103

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“…Their results differ largely with each other, although the exactly same method of the single relaxation time approximation (RTA) for solving Boltzmann transport equation (BTE) is employed . Following that, the thermal conductivity of phosphorene has been reported theoretically by lots of studies from different methods, such as the analytical estimation, the classical MD simulations using the phosphorene‐targeted‐optimized Stillinger–Weber (SW) potential, RTA and iterative method for solving the phonon BTE . However, it still remains unclear for the exact value of thermal conductivity of phosphorene, since the results reported previously differ from each other at one order of magnitude as shown in Figure .…”

Section: Thermal Transport Propertiesmentioning

confidence: 99%

“…However, it still remains unclear for the exact value of thermal conductivity of phosphorene, since the results reported previously differ from each other at one order of magnitude as shown in Figure . For instance, the thermal conductivity ranges from 30 to 152.7 Wm −1 K −1 along the zigzag direction, while ranges from 9.9 to 63.9 Wm −1 K −1 along the armchair direction . The huge deviation could be attributed to the different parameters or the different calculation methods, but the underlying mechanism remains largely unclear.…”

Section: Thermal Transport Propertiesmentioning

confidence: 99%

“…Since high‐performance thermal management plays a key role in all the above mentioned applications, such as minimized thermal conductivity for thermoelectrics and efficient heat dissipation (maximal thermal conductivity) for nano‐/optoelectronic devices, tremendous amount of efforts have been dedicated to studying the thermal transport properties of phosphorene . The thermal conductivity of single‐layer phosphorene and bulk BP were investigated theoretically by independent groups using various methods . Besides the theoretical calculations, there are also reports on the thermal conductivity of phosphorene films and bulk BP from experimental measurements .…”

Section: Introductionmentioning

confidence: 99%

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Thermal Transport in Phosphorene

2018

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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.

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“…However, the results obtained differ with each other unacceptably by even one order of magnitude. [12][13][14][40][41][42][43][44][45][46] It is also claimed for phosphorene that there exists a size-dependent κ along the zigzag direction, which is similar to graphene. 12 Based on the proposed strategy, we show clearly in Fig.…”

mentioning

confidence: 99%

Accelerating evaluation of converged lattice thermal conductivity

Qin

2018

npj Comput Mater

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High-throughput computational materials design is an emerging area in materials science, which is based on the fast evaluation of physical-related properties. The lattice thermal conductivity (κ) is a key property of materials for enormous implications. However, the high-throughput evaluation of κ remains a challenge due to the large resources costs and time-consuming procedures. In this paper, we propose a concise strategy to efficiently accelerate the evaluation process of obtaining accurate and converged κ. The strategy is in the framework of phonon Boltzmann transport equation (BTE) coupled with first-principles calculations. Based on the analysis of harmonic interatomic force constants (IFCs), the large enough cutoff radius (r cutoff ), a critical parameter involved in calculating the anharmonic IFCs, can be directly determined to get satisfactory results. Moreover, we find a simple way to largely (~10 times) accelerate the computations by fast reconstructing the anharmonic IFCs in the convergence test of κ with respect to the r cutof , which finally confirms the chosen r cutoff is appropriate. Two-dimensional graphene and phosphorene along with bulk SnSe are presented to validate our approach, and the long-debate divergence problem of thermal conductivity in low-dimensional systems is studied. The quantitative strategy proposed herein can be a good candidate for fast evaluating the reliable κ and thus provides useful tool for high-throughput materials screening and design with targeted thermal transport properties.

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Direction dependent thermal conductivity of monolayer phosphorene: Parameterization of Stillinger-Weber potential and molecular dynamics study

Abstract: Articles you may be interested inMolecular dynamics simulations of single-layer molybdenum disulphide (MoS2): Stillinger-Weber parametrization, mechanical properties, and thermal conductivity

Cited by 74 publications

References 40 publications

Revealing the Origins of 3D Anisotropic Thermal Conductivities of Black Phosphorus

Revealing the Origins of 3D Anisotropic Thermal Conductivities of Black Phosphorus

Thermal Transport in Phosphorene

Accelerating evaluation of converged lattice thermal conductivity

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