A Bond-order Theory on the Phonon Scattering by Vacancies in Two-dimensional Materials

Xie, Guofeng; Shen, Yulu; Wei, Xiaolin; Yang, Liwen; Xiao, Huaping; Zhong, Jianxin; Zhang, Gang

doi:10.1038/srep05085

Cited by 104 publications

(81 citation statements)

References 55 publications

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“…The bond-order-length-strength (BOLS) correlation indicates that when the coordination number of an atom is reduced, the equilibrium atomic distance between the under-coordinated atoms will contract, and the cohesive energy of the shortened bond will increase [32]. These changes will cause the increase in elastic modulus and inter-atomic force constant, which in turn leads to the difference in phonon frequencies in the surface and central sections, additional phonon scattering and reduced thermal conductivity [33,34].…”

Section: Resultsmentioning

confidence: 97%

Surface-engineered nanoscale diamond films enable remarkable enhancement in thermal conductivity and anisotropy

Liu

Zhang

2015

Carbon

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Section: Resultsmentioning

confidence: 97%

Surface-engineered nanoscale diamond films enable remarkable enhancement in thermal conductivity and anisotropy

Liu

Zhang

2015

Carbon

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“…48,49 It is well-known that vacancies are able to disrupt regular atomic structures and cause additional phonon scattering 50 . Therefore, here, we focus on Mo vacancy at the interface to understand the effect of Mo vacancy concentration on the thermal transport across the MoS 2 -graphene interfaces at room temperature.…”

Section: Effect Of Vacancy On Interfacial Thermal Transportmentioning

confidence: 99%

MoS2-graphene in-plane contact for high interfacial thermal conduction

et al. 2017

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Recent studies showed that the in-plane and inter-plane thermal conductivities of twodimensional (2D) MoS 2 are low, posing a significant challenge in heat management in MoS 2 -based electronic devices. To address this challenge, we design the interfaces between MoS 2 and graphene by fully utilizing graphene, a 2D material with an ultra-high thermal conduction. We first perform ab initio atomistic simulations to understand the bonding nature and structure stability of the interfaces. Our results show that the designed interfaces, which are found to be connected together by strong covalent bonds between Mo and C atoms, are energetically stable.We then perform molecular dynamics simulations to investigate the interfacial thermal conductance. It is found surprisingly that the interface thermal conductance is high, comparable to that of graphene-metal covalent-bonded interfaces. Importantly, each interfacial Mo-C bond serves as an independent thermal channel, enabling the modulation of interfacial thermal conductance by controlling Mo vacancy concentration at the interface. The present work provides a viable route for heat management in MoS 2 based electronic devices.2

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“…[20][21][22][23] Topological defects in phosphorene tend to possess intriguing electronic properties and suitable for hosting foreign atoms. [24][25][26][27][28] Vacancies show a negative U behavior 29 absent in other well-studied semiconducting 2D materials.…”

Section: Introductionmentioning

confidence: 99%

Highly Itinerant Atomic Vacancies in Phosphorene

et al. 2016

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Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts that a direct observation of these mono-vacancies (MVs), showing a highly mobile and anisotropic motion, is possible only at low temperatures around 70 K or below where the thermal activity is greatly suppressed. At room temperature, the motion of a MV is sixteen orders faster than that in graphene, because of the low diffusion barrier of 0.3 eV. Built-in strain associated with the vacancies extends far along the zigzag direction while attenuating rapidly along the armchair direction. We reveal new features of the motion of di-vacancies (DVs) in phosphorene via multiple dissociation-recombination processes of vacancies owing to a small energy cost of ~ 1.05 eV for the splitting of a DV into two MVs. Furthermore, we find that uniaxial tensile strain along the zigzag direction can promote the motion of MVs, while the tensile strain along the armchair direction has the opposite effect. These itinerant features of vacancies, rooted in the unique puckering structure facilitating bond reorganization, enable phosphorene to be a bright new opportunity to broaden the knowledge of the evolution of vacancies, and a proper control of the exceedingly active and anisotropic movement of the vacancies should be critical for applications based on phosphorene.

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A Bond-order Theory on the Phonon Scattering by Vacancies in Two-dimensional Materials

Cited by 104 publications

References 55 publications

Surface-engineered nanoscale diamond films enable remarkable enhancement in thermal conductivity and anisotropy

Surface-engineered nanoscale diamond films enable remarkable enhancement in thermal conductivity and anisotropy

MoS2-graphene in-plane contact for high interfacial thermal conduction

Highly Itinerant Atomic Vacancies in Phosphorene

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