A molecular dynamics study on the thermal properties of two-dimensional C2N carbon nitride nanosheets

Document Type : Original Article

Authors

1 Nanotechnology Department, Faculty of Engineering, University of Guilan, Rasht, Iran

2 Mechanical Engineering Department, Imam Khomeini International University, Qazvin, Iran

Abstract

Porous, two-dimensional and monolayer carbon nitride in the form of C2N is a new material that is recently synthesized and has drawn attentions of researchers in nanoscience due to its interesting properties. In the current study, thermal properties of this material is investigated using molecular dynamics simulations. The effect of different lengths from 10 to 200 nm and over temperatures ranging from 200 to 600 K on the thermal conductivity are explored. The results show that the thermal conductivity of the structure is strongly dependent on the length and its temperature in that it increases by increasing the length and decreasing the temperature of the structure.
Also, the thermal conductivity of the structure was investigated under both uniaxial and biaxial strains. It was interestingly observed that unlike similar 2D structures such as graphene, the thermal conductivity first increases up to strain values of 12% and 4%, respectively for uniaxial and biaxial strains which then falls to lower values than that of the strain-free counterpart. Further analysis showed that a decrease in the wrinkling of the structure occurs up to the above-mentioned strains resulting in smoothening of the structure and increment in the thermal conductivity as a result.

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Main Subjects

References

[1] Adekoya D, Qian S, Gu X, Wen W, Li D, Ma J, et al. DFT-guided design and fabrication of carbon-nitride-based materials for energy storage devices: a review. Nano-Micro Letters. 2021;13:1-44. https://doi.org/10.1007/s40820-020-00522-1
[2] Mahmood J, Lee EK, Jung M, Shin D, Jeon I-Y, Jung S-M, et al. Nitrogenated holey two-dimensional structures. Nature Communications. 2015;6(1):6486. https://doi.org/10.1038/ncomms7486
[3] Sajjad M, Hussain T, Singh N, Larsson JA. Superior anchoring of sodium polysulfides to the polar C2N 2D material: a potential electrode enhancer in sodium–sulfur batteries. Langmuir. 2020;36(43):13104-11. https://doi.org/10.1021/acs.langmuir.0c02616
[4] Tian Z, López‐Salas N, Liu C, Liu T, Antonietti M. C2N: a class of covalent frameworks with unique properties. Advanced Science. 2020;7(24):2001767. https://doi.org/10.1002/advs.202001767
[5] Arabha S, Rajabpour A. Thermo-mechanical properties of nitrogenated holey graphene (C2N): A comparison of machine-learning-based and classical interatomic potentials. International Journal of Heat and Mass Transfer. 2021;178:121589. https://doi.org/10.1016/j.ijheatmasstransfer.2021.121589
[6] Qin Gq, Du Aj, Sun Q. Charge‐and electric‐field‐controlled switchable carbon dioxide capture and gas separation on a C2N monolayer. Energy Technology.            2018;6(1):205-12. https://doi.org/10.1002/ente.201700413
[7] Deng S, Hu H, Zhuang G, Zhong X, Wang J. A strain-controlled C2N monolayer membrane for gas separation in PEMFC application. Applied Surface Science.          2018;441:408-14. https://doi.org/10.1016/j.apsusc.2018.02.042
[8] Li X, Zhong W, Cui P, Li J, Jiang J. Design of efficient catalysts with double transition metal atoms on C2N layer. The Journal of Physical Chemistry Letters.  2016;7(9):1750-5.
https://doi.org/10.1021/acs.jpclett.6b00096
[9] Liu L, Zhang S, Zhao L, Gu Z, Duan G, Zhou B, et al. Superior compatibility of C2N with human red blood cell membranes and the underlying mechanism. Small. 2018;14(52):1803509.
https://doi.org/10.1002/smll.201803509
[10] Wu D, Yang B, Chen H, Ruckenstein E. Nitrogenated holey graphene C2N monolayer anodes for lithium-and sodium-ion batteries with high performance. Energy Storage Materials. 2019;16:574-80. https://doi.org/10.1016/j.ensm.2018.09.001
[11] Bahari Y, Mortazavi B, Rajabpour A, Zhuang X, Rabczuk T. Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations. Energy Storage Materials. 2021;35:203-82.
https://doi.org/10.1016/j.ensm.2020.11.004
[12] Yong Y, Cui H, Zhou Q, Su X, Kuang Y, Li X. C2N monolayer as NH3 and NO sensors: A DFT study. Applied Surface Science. 2019;487:488-95. https://doi.org/10.1016/j.apsusc.2019.05.040
[13] Ouyang T, Xiao H, Tang C, Zhang X, Hu M, Zhong J. First-principles study of thermal transport in nitrogenated holey graphene. Nanotechnology. 2016;28(4):045709.
doi: 10.1088/1361-6528/28/4/045709
[14] Zhang T, Zhu L. Giant reduction of thermal conductivity in a two-dimensional nitrogenated holey C2N nanosheet. Physical Chemistry Chemical Physics. 2017;19(3):1757-61.
https://doi.org/10.1039/C6CP05637G
[15] Mortazavi B, Rahaman O, Rabczuk T, Pereira LFC. Thermal conductivity and mechanical properties of nitrogenated holey graphene. Carbon. 2016;106:1-8. https://doi.org/10.1016/j.carbon.2016.05.009
[16] Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Journal of Computational Physics. 1995;117(1):1-19.
https://doi.org/10.1006/jcph.1995.1039
[17] Stukowski A. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and simulation in materials science and engineering. 2009;18(1): 015012. doi: 10.1088/0965-0393/18/1/015012
[18] Kınacı A, Haskins JB, Sevik C, Çağın T. Thermal conductivity of BN-C nanostructures. Physical Review B. 2012;86(11):115410.
https://doi.org/10.1103/PhysRevB.86.115410
[19] Wang X, Hong Y, Ma D, Zhang J. Molecular dynamics study of thermal transport in a nitrogenated holey graphene bilayer. Journal of Materials Chemistry C. 2017;5(21):5119-27.
https://doi.org/10.1039/C7TC01536D
[20] Han D, Wang X, Ding W, Chen Y, Zhang J, Xin G, et al. Phonon thermal conduction in a graphene–C3N heterobilayer using molecular dynamics simulations. Nanotechnology. 2018;30(7): 075403.
doi: 10.1088/1361-6528/aaf481
[21] Tian F, Ren Z. High thermal conductivity in boron arsenide: from prediction to reality. Angewandte Chemie. 2019;131(18):5882-9. https://doi.org/10.1002/ange.201812112
[22] Kang JS, Li M, Wu H, Nguyen H, Hu Y. Experimental observation of high thermal conductivity in boron arsenide. Science. 2018;361(6402):575-8. doi: 10.1126/science.aat552
[23] Schelling PK, Phillpot SR, Keblinski P. Comparison of atomic-level simulation methods for computing thermal conductivity. Physical Review B. 2002;65(14):144306.
https://doi.org/10.1103/PhysRevB.65.144306
[24] Hatam-Lee SM, Rajabpour A, Volz S. Thermal conductivity of graphene polymorphs and compounds: From C3N to graphdiyne lattices. Carbon. 2020;161:816-26.
https://doi.org/10.1016/j.carbon.2020.02.007
[25] Zhan N, Chen B, Li C, Shen PK. Molecular dynamics simulations of the thermal conductivity of graphene for application in wearable devices. Nanotechnology. 2018;30(2):025705.
doi: 10.1088/1361-6528/aae98b
[26] Li X, Maute K, Dunn ML, Yang R. Strain effects on the thermal conductivity of nanostructures. Physical Review B. 2010;81(24):245318. https://doi.org/10.1103/PhysRevB.81.245318

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History

  • Receive Date: 04 June 2023
  • Revise Date: 31 August 2023
  • Accept Date: 02 October 2023

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