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Title: Lattice thermal conductivity of penta-graphene

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1331015
Grant/Contract Number:
#DE-FG02-96ER45579; N62909-16-1-2036; HITACHI SR11000
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Carbon
Additional Journal Information:
Journal Volume: 105; Journal Issue: C; Related Information: CHORUS Timestamp: 2017-10-04 15:41:28; Journal ID: ISSN 0008-6223
Publisher:
Elsevier
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Wang, Fancy Qian, Yu, Jiabing, Wang, Qian, Kawazoe, Yoshiyuki, and Jena, Puru. Lattice thermal conductivity of penta-graphene. United Kingdom: N. p., 2016. Web. doi:10.1016/j.carbon.2016.04.054.
Wang, Fancy Qian, Yu, Jiabing, Wang, Qian, Kawazoe, Yoshiyuki, & Jena, Puru. Lattice thermal conductivity of penta-graphene. United Kingdom. doi:10.1016/j.carbon.2016.04.054.
Wang, Fancy Qian, Yu, Jiabing, Wang, Qian, Kawazoe, Yoshiyuki, and Jena, Puru. Mon . "Lattice thermal conductivity of penta-graphene". United Kingdom. doi:10.1016/j.carbon.2016.04.054.
@article{osti_1331015,
title = {Lattice thermal conductivity of penta-graphene},
author = {Wang, Fancy Qian and Yu, Jiabing and Wang, Qian and Kawazoe, Yoshiyuki and Jena, Puru},
abstractNote = {},
doi = {10.1016/j.carbon.2016.04.054},
journal = {Carbon},
number = C,
volume = 105,
place = {United Kingdom},
year = {Mon Aug 01 00:00:00 EDT 2016},
month = {Mon Aug 01 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.carbon.2016.04.054

Citation Metrics:
Cited by: 20works
Citation information provided by
Web of Science

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  • Molecular dynamics simulation is performed to extract the phonon dispersion and phonon lifetime of single layer graphene. The mode dependent thermal conductivity is calculated from the phonon kinetic theory. The predicted thermal conductivity at room temperature exhibits important quantum effects due to the high Debye temperature of graphene. But the quantum effects are reduced significantly when the simulated temperature is as high as 1000 K. Our calculations show that out-of-plane modes contribute about 41.1% to the total thermal conductivity at room temperature. The relative contribution of out-of-plane modes has a little decrease with the increase of temperature. Contact with substratemore » can reduce both the total thermal conductivity of graphene and the relative contribution of out-of-plane modes, in agreement with previous experiments and theories. Increasing the coupling strength between graphene and substrate can further reduce the relative contribution of out-of-plane modes. The present investigations also show that the relative contribution of different mode phonons is not sensitive to the grain size of graphene. The obtained phonon relaxation time provides useful insight for understanding the phonon mean free path and the size effects in graphene.« less
  • We present a comparative study of the influence of the number of layers, the biaxial strain in the range of −3% to 3%, and the stacking misalignments on the electronic properties of a new 2D carbon allotrope, penta-graphene (PG), based on hybrid-functional method within the density functional theory (DFT). In comparison with local exchange-correlation approximation in the DFT, the hybrid-functional provides an accurate description on the degree of p{sub z} orbitals localization and bandgap. Importantly, the predicted bandgap of few-layer PG has a weak layer dependence. The bandgap of monolayer PG is 3.27 eV, approximately equal to those of GaN andmore » ZnO; and the bandgap of few-layer PG decreases slowly with the number of layers (N) and converge to 2.57 eV when N ≥ 4. Our calculations using HSE06 functional on few-layer PG reveal that bandgap engineering by stacking misalignment can further tune the bandgap down to 1.37 eV. Importantly, there is no direct-to-indirect bandgap transition in PG by varying strain, layer number, and stacking misalignment. Owing to its tunable, robustly direct, and wide bandgap characteristics, few-layer PG is promising for optoelectronic and photovoltaic applications.« less
  • A 2D metastable carbon allotrope, penta-graphene, composed entirely of carbon pentagons and resembling the Cairo pentagonal tiling, is proposed in this paper. State-of-the-art theoretical calculations confirm that the new carbon polymorph is not only dynamically and mechanically stable, but also can withstand temperatures as high as 1000 K. Due to its unique atomic configuration, penta-graphene has an unusual negative Poisson’s ratio and ultrahigh ideal strength that can even outperform graphene. Furthermore, unlike graphene that needs to be functionalized for opening a band gap, penta-graphene possesses an intrinsic quasi-direct band gap as large as 3.25 eV, close to that of ZnOmore » and GaN. Equally important, penta-graphene can be exfoliated from T12-carbon. When rolled up, it can form pentagon-based nanotubes which are semiconducting, regardless of their chirality. When stacked in different patterns, stable 3D twin structures of T12-carbon are generated with band gaps even larger than that of T12-carbon. Finally, the versatility of penta-graphene and its derivatives are expected to have broad applications in nanoelectronics and nanomechanics.« less
  • Research into novel one-dimensional (1D) materials and associated structural transitions is of significant scientific interest. It is widely accepted that a 1D system with a short-range interaction cannot have 1D phase transition at finite temperature. In this paper, we propose a series of new stable carbon nanotubes by rolling up penta-graphene sheets, which exhibit fascinating well-defined 1D phase transitions triggered by axial strain. Our first-principles calculations show that such penta-graphene nanotubes (PGNTs) are dynamically stable by phonon calculations, but transform from a tri-layer structure to a highly defective single-walled nanotube at low temperature in molecular dynamics simulations. We show thatmore » moderate compressive strains can drive structural transitions of (4,4), (5,5), and (6,6) PGNTs, during which the distances of neighboring carbon dimers in the inner shell have a sudden drop, corresponding to dimer–dimer nonbonding to bonding transitions. After such transition, the tubes become much more thermally stable and undergo semiconductor–metal transitions under increasing strain. The band gaps of PGNTs are not sensitive to chirality whereas they can be tuned effectively from visible to short-wavelength infrared by appropriate strain, making them appealing materials for flexible nano-optoelectronics. In conclusion, these findings provide useful insight into unusual phase transitions in low-dimensional systems.« less