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Thermal Management of Two-Dimensional Materials and Their Van der Waals Heterostructures

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: closed (10 July 2024) | Viewed by 3302

Special Issue Editor

Dr. Jun Liu

E-Mail Website
Guest Editor
Department of Mechanical Engineering, Stevens Institute of Technology, Hoboken, NJ 07030, USA
Interests: two-dimensional materials; thermal management; thermal conductivity; heterostructures; thermal transport; thermal conductance; graphene; hexagonal boron nitride; transition metal dichalcogenides; metal nitrides/carbides

Special Issue Information

Dear Colleagues,

Thermal management has become a widespread issue because of the advances of the electronics industry. Heat-dissipation materials with high thermal conductivity are of great interest in micro/nano-electronic components due to their ever-shrinking dimensions, which prompts the rapid accumulation of heat, significantly undermining the performance and reliability of electronic products. Conversely, thermoelectric materials with low thermal conductivity are more desirable for power generation and cooling devices. Additionally, functional devices, such as transistors, rectifiers, and logical gates, require the more delicate control of heat flux. Van der Waals (VDW) heterostructures based-on two-dimensional (2D) materials are receiving growing interest as alternatives to conventional thermal management materials due to their compact dimensions and tunable physicochemical properties. The in-plane thermal conductivity and/or the out-of-plane thermal conductance can be modulated by varying the combination of the composing 2D materials and/or twisting their relative angles. The thermal transport in 2D materials is layer-, length-, and width-dependent. The thermal properties of 2D materials can be modulated via strain engineering, dope engineering, and defect engineering, which can also be employed to custom-tailor 2D VDW heterostructures with desired thermal properties. Therefore, it is expected that the miscellaneous structures of the layered materials can realize the rich diversity of thermal properties and this enables them to address the thermal management challenge in electronics systems.

In this Special Issue, we invite original research articles, review articles, and short communications describing research efforts on thermal management of 2D materials and their heterostructures. Potential topics for the Special Issue include, but are not limited to, the following:

  • Thermal conductivity and conductance measurement of 2D materials and their heterostructures.
  • Synthesis, processing, and characterization of 2D materials and their heterostructures.
  • Defect, strain, and dope engineering of 2D materials and their heterostructures.
  • Theoretical and numerical computation of thermal properties of 2D materials and their heterostructures.
  • Thermal management of 2D materials in micro/nano devices and wearable electronics.

Dr. Jun Liu
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • two-dimensional materials
  • thermal management
  • thermal conductivity
  • heterostructures
  • thermal transport
  • thermal conductance
  • graphene
  • hexagonal boron nitride
  • transition metal dichalcogenides
  • metal nitrides/carbides

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Published Papers (2 papers)

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Research

9 pages, 1590 KiB  
Communication
Goldene: An Anisotropic Metallic Monolayer with Remarkable Stability and Rigidity and Low Lattice Thermal Conductivity
by Bohayra Mortazavi
Materials 2024, 17(11), 2653; https://doi.org/10.3390/ma17112653 - 31 May 2024
Cited by 2 | Viewed by 1344
Abstract
In a recent breakthrough in the field of two-dimensional (2D) nanomaterials, the first synthesis of a single-atom-thick gold lattice of goldene has been reported through an innovative wet chemical removal of Ti3C2 from the layered Ti3AuC2. [...] Read more.
In a recent breakthrough in the field of two-dimensional (2D) nanomaterials, the first synthesis of a single-atom-thick gold lattice of goldene has been reported through an innovative wet chemical removal of Ti3C2 from the layered Ti3AuC2. Inspired by this advancement, in this communication and for the first time, a comprehensive first-principles investigation using a combination of density functional theory (DFT) and machine learning interatomic potential (MLIP) calculations has been conducted to delve into the stability, electronic, mechanical and thermal properties of the single-layer and free-standing goldene. The presented results confirm thermal stability at 700 K as well as remarkable dynamical stability of the stress-free and strained goldene monolayer. At the ground state, the elastic modulus and tensile strength of the goldene monolayer are predicted to be over 226 and 12 GPa, respectively. Through validated MLIP-based molecular dynamics calculations, it is found that at room temperature, the goldene nanosheet can exhibit anisotropic tensile strength over 9 GPa and a low lattice thermal conductivity around 10 ± 2 W/(m.K), respectively. We finally show that the native metallic nature of the goldene monolayer stays intact under large tensile strains. The combined insights from DFT and MLIP-based results provide a comprehensive understanding of the stability, mechanical, thermal and electronic properties of goldene nanosheets. Full article
(This article belongs to the Special Issue Thermal Management of Two-Dimensional Materials and Their Van der Waals Heterostructures)
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8 pages, 17726 KiB  
Communication
Electronic, Thermal and Mechanical Properties of Carbon and Boron Nitride Holey Graphyne Monolayers
by Bohayra Mortazavi
Materials 2023, 16(20), 6642; https://doi.org/10.3390/ma16206642 - 11 Oct 2023
Cited by 5 | Viewed by 1427
Abstract
In a recent experimental accomplishment, a two-dimensional holey graphyne semiconducting nanosheet with unusual annulative π-extension has been fabricated. Motivated by the aforementioned advance, herein we theoretically explore the electronic, dynamical stability, thermal and mechanical properties of carbon (C) and boron nitride (BN) holey [...] Read more.
In a recent experimental accomplishment, a two-dimensional holey graphyne semiconducting nanosheet with unusual annulative π-extension has been fabricated. Motivated by the aforementioned advance, herein we theoretically explore the electronic, dynamical stability, thermal and mechanical properties of carbon (C) and boron nitride (BN) holey graphyne (HGY) monolayers. Density functional theory (DFT) results reveal that while the C-HGY monolayer shows an appealing direct gap of 1.00 (0.50) eV according to the HSE06(PBE) functional, the BNHGY monolayer is an indirect insulator with large band gaps of 5.58 (4.20) eV. Furthermore, the elastic modulus (ultimate tensile strength) values of the single-layer C- and BN-HGY are predicted to be 127(41) and 105(29) GPa, respectively. The phononic and thermal properties are further investigated using machine learning interatomic potentials (MLIPs). The predicted phonon spectra confirm the dynamical stability of these novel nanoporous lattices. The room temperature lattice thermal conductivity of the considered monolayers is estimated to be very close, around 14.0 ± 1.5 W/mK. At room temperature, the C-HGY and BN-HGY monolayers are predicted to yield an ultrahigh negative thermal expansion coefficient, by more than one order of magnitude larger than that of the graphene. The presented results reveal decent stability, anomalously low elastic modulus to tensile strength ratio, ultrahigh negative thermal expansion coefficients and moderate lattice thermal conductivity of the semiconducting C-HGY and insulating BN-HGY monolayers. Full article
(This article belongs to the Special Issue Thermal Management of Two-Dimensional Materials and Their Van der Waals Heterostructures)
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