Abstract
Recently Majed et al. reported the synthesis of a new family of 2D transition metal carbo-chalcogenides including Nb\(_2\)S\(_2\)C and Ta\(_2\)S\(_2\)C using electrochemical lithiation followed by sonication in water (Adv Mater 34:2200574, 2022). Motivated by the recent experimental report, we investigate the mechanical properties of X\(_2\)Y\(_2\)X (X = Nb, Ta, V, Y = S, Se) monolayers by using density functional theory. We show the advantages and disadvantages of these monolayers in competition with transition metal dichalcogenides (TMDs) and MXenes from a mechanical point of view. We show that sulfur-based compounds are more energetically stable than Se-based compounds. In comparison with TMD monolayers and MXenes, the TMCCs are more stable than TMDs. Our results reveal that all monolayers are metals similar to their MXene counterparts. Results demonstrate that TMCCs are stiffer than TMDs and have higher (lower) Young moduli in comparison with the TMDs (MXenes) monolayer counterpart.
Similar content being viewed by others
Data availibility
The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.
References
K.S. Novoselov, A.K. Geim, S.V. Morozov, D.E. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Science 306(5696), 666 (2004)
Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, M.S. Strano, Nat. Nanotechnol. 7(11), 699 (2012)
A. Polman, M. Kociak, F.J. García de Abajo, Nat. Mater. 18(11), 1158 (2019)
J.K. Ellis, M.J. Lucero, G.E. Scuseria, Appl. Phys. Lett. 99, 261908 (2011)
K.R.G. Lim, M. Shekhirev, B.C. Wyatt, B. Anasori, Y. Gogotsi, Z.W. Seh, Nat. Synth. 1(8), 601 (2022)
J. Ran, G. Gao, F.T. Li, T.Y. Ma, A. Du, S.Z. Qiao, Nat. Commun. 8(1), 13907 (2017)
M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, L. Hultman, Y. Gogotsi, M.W. Barsoum, Adv. Mater. 23(37), 4248 (2011)
R. Ma, Z. Chen, D. Zhao, X. Zhang, J. Zhuo, Y. Yin, X. Wang, G. Yang, F. Yi, J. Mater. Chem. A 9(19), 11501 (2021)
Q. Tang, Z. Zhou, P. Shen, J. Am. Chem. Soc. 134(40), 16909 (2012)
H. Pan, Sci. Rep. 6(1), 32531 (2016)
S. Kanda, T. Akita, M. Fujishima, H. Tada, J. Colloid Interface Sci. 354(2), 607 (2011)
M. Viršek, N. Novak, C. Filipič, P. Kump, M. Remškar, Z. Kutnjak, J. Appl. Phys. 112, 103710 (2012)
X. Pang, T. Wu, Y. Gu, D. Wang, X. Che, D. Sun, F. Huang, Chem. Commun. 56(63), 9036 (2020)
H. Boller, K. Hiebl, J. Alloy. Compd. 183, 438 (1992)
A. Majed, M. Kothakonda, F. Wang, E.N. Tseng, K. Prenger, X. Zhang, P.O. Persson, J. Wei, J. Sun, M. Naguib, Adv. Mater. 34(26), 2200574 (2022)
J.W. Suk, R.D. Piner, J. An, R.S. Ruoff, ACS Nano 4(11), 6557 (2010)
M.B. Tagani, Comput. Mater. Sci. 153, 126 (2018)
J. Wu, P. Cao, Z. Zhang, F. Ning, Ss. Zheng, J. He, Z. Zhang, Nano Lett. 18(2), 1543 (2018)
S.M. Mozvashi, M.A. Mohebpour, S.I. Vishkayi, M.B. Tagani, Sci. Rep. 11(1), 7547 (2021)
B. Fan, X. Yang, R. Zhang, Phys. Lett. A 374(27), 2781 (2010)
S. Mahdavifar, M.B. Tagani et al., Physica E 134, 114837 (2021)
Y.Y. Zhang, Q.X. Pei, Z.D. Sha, Y.W. Zhang, Phys. Lett. A 383(23), 2821 (2019)
M.A. Mohebpour, B. Mortazavi, T. Rabczuk, X. Zhuang, A.V. Shapeev, M.B. Tagani, Phys. Rev. B 105(13), 134108 (2022)
Z. Yang, J. Zhao, N. Wei, Appl. Phys. Lett. 107(2), 023107 (2015)
P. Aghdasi, S. Yousefi, R. Ansari, M. Bagheri Tagani, Appl. Phys. A 128(8), 716 (2022)
M. Yagmurcukardes, R.T. Senger, F.M. Peeters, H. Sahin, Phys. Rev. B 94(24), 245407 (2016)
M.B. Tagani, Phys. Rev. B 107(8), 085114 (2023)
Q. Peng, W. Ji, S. De, Comput. Mater. Sci. 56, 11 (2012)
J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys. Condens. Matter 14(11), 2745 (2002)
S. Grimme, J. Comput. Chem. 27(15), 1787 (2006)
H. Boller, Solid State Phenom. 170, 122 (2011)
H.J. Conley, B. Wang, J.I. Ziegler, R.F. Haglund Jr., S.T. Pantelides, K.I. Bolotin, Nano Lett. 13(8), 3626 (2013)
H. Sun, P. Agrawal, C.V. Singh, Mater. Adv. 2(20), 6631 (2021)
H. Zhang, ACS Nano 9(10), 9451 (2015)
Y. Ding, Y. Wang, J. Ni, L. Shi, S. Shi, W. Tang, Physica B 406(11), 2254 (2011)
M. Zhou, X.W.D. Lou, Y. Xie, Nano Today 8(6), 598 (2013)
Z. Kahraman, M. Yagmurcukardes, H. Sahin, J. Mater. Res. 35(11), 1397 (2020)
Y. Guo, J. Dai, J. Zhao, C. Wu, D. Li, L. Zhang, W. Ning, M. Tian, X.C. Zeng, Y. Xie, Phys. Rev. Lett. 113(15), 157202 (2014)
Y. Wang, L. Zhou, M. Zhong, Y. Liu, S. Xiao, J. He, Nano Res. 15(4), 3675 (2022)
M. Salavati, T. Rabczuk, Comput. Mater. Sci. 160, 360 (2019)
X. Cai, Y. Xu, M. Liu, J. Yang, Surf. Coat. Technol. 382, 125148 (2020)
Acknowledgements
We are thankful to the Research Council of the University of Guilan for the partial support of this research.
Author information
Authors and Affiliations
Contributions
MRK performed the simulations and prepared the initial draft. MBT supervised the project and all authors finalized the article.
Corresponding author
Ethics declarations
Conflict of interest
The authors declare that they have no conflict of interest.
Additional information
Publisher’s Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Supplementary Information
Below is the link to the electronic supplementary material.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Givi, M.R., Tagani, M.B. Mechanical properties of transition metal carbo-chalcogenide with formula of X\(_2\)Y\(_2\)C (X: Nb, Ta, V; X = S, Se): a DFT study. Appl. Phys. A 130, 14 (2024). https://doi.org/10.1007/s00339-023-07150-7
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00339-023-07150-7