Electronic structure and optical properties of two-dimensional M2CF2 (M=Y, Lu) MXenes

Document Type : Full length research Paper

Authors

1 Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran

2 Department of Physics, University of Kashan, Kashan, Iran

3 Faculty of Physics, Shahid Bahonar university of Kerman, Kermna, Iran

Abstract

As a new family of 2D materials, transition metal carbides and nitrides (MXenes) have attracted growing attention in recent years due to their widespread potential applications. In this study, the electronic structures and optical properties of MXenes M2CF2 (M=Y, Lu) have been investigated using density functional theory (DFT) calculations. Based on the results, the Y2CF2 (Lu2CF2) monolayer is a semiconductor with indirect bandgap of 1.67 eV (1.42eV). Comparing the electronic bandgap of Y2CF2 and Y2CCl2 demonstrates the dependency of electronic and optical properties of these materials to the surface termination taking place during the experimental preparation of MXenes. To study the optical properties, the real and imaginary parts of the dielectric function was calculated. According to the results, there is a remarkable absorption in the ultraviolet and visible regions that they have better absorption compared to that of BP, MoS2 and Sc2CO2 monolayer compositions in the visible region. We have also considered electron energy loss function, refractive index and optical conductivity of the structures. All obtained results express that M2CF2 (M=Y, Lu) monolayers are good candidates for electronic, optoelectronic and solar energy applications.

Keywords

Main Subjects

References

[1] G. Fiori, B. Francesco, G. Iannaccone, T. Palacios, D. Neumaier, A. Seabaugh, S.K. Banerjee, L. Colombo, Electronics based on two-dimensional materials, Nature nanotechnology 9 (2014) 768-779. http://dx.doi.org/10.1038/nnano.2014.207
[2] P. Miró, A. Martha, H. Thomas, An atlas of two-dimensional materials, Chemical Society Reviews 43 (2014) 6537-6554. https://doi.org/10.1039/C4CS00102H
[3] S. Behzad, Calculation of band structure, dielectric function and electron energy loss spectrum of bilayer h-BN under biaxial strain, Journal of Research on Many-body Systems 9 (2019) 1-11.       DOI:10.22055/jrmbs.2020.15330
[4] M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, M. Heon, L. Hultman, Y. Gogotsi, M.W. Barsoum, Two‐dimensional nanocrystals produced by exfoliation of Ti3AlC2, Advanced materials 23 (2011) 4248-4253. https://doi.org/10.1002/adma.201102306
[5] J. Halim, Synthesis and Transport Properties of 2D Transition Metal Carbides, Linköping University Electronic Press,1953 (2018).
[6] I. Persson, Surface Characterization of 2D Transition Metal Carbides (MXenes), 1986 (2019).
[7] M. Naguib, V.N. Mochalin, M.W. Barsoum, Y. Gogotsi, 25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials, Advanced Materials 26 (2014) 992-1005. https://doi.org/10.1002/adma.201304138
[8] S. Venkateshalu, A.N. Grace, MXenes—A New Class of 2D Layered Materials: Synthesis, Properties, Applications as Supercapacitor Electrode and Beyond, Applied Materials Today 18 (2020) 100509. https://doi.org/10.1016/j.apmt.2019.100509
[9] A. Mostafaei, M. Abbasnejad, Computational studies on the structural, electronic and optical properties of M2CT2 (M= Y, Sc and T= F, Cl) MXene monolayer, Journal of Alloys and Compounds 857 (2021) 157982. https://doi.org/10.1016/j.jallcom.2020.157982
[10] J. Cui, Q. Peng, J. Zhou, Z. Sun, Strain-Tunable Electronic Structures and Optical Properties of Semiconducting MXenes, Nanotechnology 30 (2019) 345205. https://doi.org/10.1088/1361-6528/ab1f22
[11] A. Mostafaei, E. Faizabadi, E. Heydari Semiromi, Tuning the Electronic and Optical Properties of Sc2CF2 MXene Monolayer Using Biaxial Strain, Journal of Electronic Materials 49 (2020) 4892.   https://doi.org/10.1007/s11664-020-08162-2
[12] M.W. Barsoum, M. Radovic, Elastic and Mechanical Properties of the MAX Phases, Annual Review of Materials Research 41 (2011), 195–227.              https://doi.org/10.1146/annurev-matsci-062910-100448
[13] K. Hantanasirisakul, Y. Gogotsi, Electronic and Optical Properties of 2D Transition Metal Carbides and Nitrides (MXenes). Advanced Materials 30 (2018), 1804779. https://doi.org/10.1002/adma.201804779
[14] M.W. Barsoum, The MN+1AXN phases: A new class of solids: Thermodynamically stable nanolaminates, Progress in Solid State Chemistry 28 (2000) 0–281. https://doi.org/10.1016/S0079-6786(00)00006-6
[15] M. Khazaei, A. Ranjbar, M. Arai, T. Sasaki, S. Yunoki, Electronic properties and applications of MXenes: a theoretical review. Journal of Materials Chemistry C 5 (2017) 2488–2503. https://doi.org/10.1039/C7TC00140A
[16] J.C. Lei, X. Zhang, Z. Zhou, Recent Advances in MXene: Preparation, Properties, and Applications, Frontiers in Physics 10 (2015) 276-286. https://doi.org/10.1007/s11467-015-0493-x
[17] M. Khazaei, A. Mishra, N.S. Venkataramanan, A.K. Singh, S. Yunoki, Recent Advances in MXenes: From Fundamentals to Applications, Current Opinion in Solid State & Materials Science 23 (2019) 164-178. https://doi.org/10.1016/j.cossms.2019.01.002
[18] R.M. Ronchi, J.T. Arantes, S.F. Santos, Synthesis, Structure, Properties and Applications of MXenes: Current Status and Perspectives, Ceramics International 45 (2019) 18167. https://doi.org/10.1016/j.ceramint.2019.06.114
[19] P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen, L. Marks, WIEN2k: An APW+lo program for calculating the properties of solids, Journal of Chemical Physics 152 (2020) 074101. https://doi.org/10.1063/1.5143061
[20] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Physical Review Letters 77 (1996) 3865. https://doi.org/10.1103/PhysRevLett.77.3865
[21] F. Tran, P. Blaha, Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential, Physical Review Letters 102 (2009) 226401. https://doi.org/10.1103/PhysRevLett.102.226401
[22] F. Tran, J. Doumont, L. Kalantari, A.W. Huran, M.A. Marques, P. Blaha, Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions, Journal of Applied Physics 126 (2019) 110902. https://doi.org/10.1063/1.5118863
[23] X. Bai, X.-H. Zha, Y. Qiao, N. Qiu, Y. Zhang, K. Luo, J. He, Q. Li, Q. Huang, J.S. Francisco, C.-T. Lin, S. Du, Two-Dimensional Semiconducting Lu2CT2 (T = F, OH) MXene with Low Work Function and High Carrier Mobility, Nanoscale 12 (2020) 3795. https://doi.org/10.1039/C9NR10806H
[24] D.L. Druffel, M.G. Lanetti, J.D. Sundberg, J.T. Pawlik, M.S. Stark, C.L. Donley, L.M. McRae, K.M. Scott, S.C. Warren, Synthesis and electronic structure of a 3D crystalline stack of mxene-like sheets, Chemistry of Materials 31 (2019) 9788-9796. https://doi.org/10.1021/acs.chemmater.9b03722
[25] L. Hong, R.F. Klie, S. Öğüt, First-principles study of size- and edge-dependent properties of MXene nanoribbons, Physical Review B 93 (2016) 115412. https://doi.org/10.1103/PhysRevB.93.115412
[26] A. Mostafaei, E. Faizabadi, E.H. Semiromi, Theoretical Studies and Tuning the Electronic and Optical Properties of Zr2CO2 Monolayer Using Biaxial Strain Effect: Modified Becke–Johnson Calculation, Physica E: Low-Dimensional Systems and Nanostructures 114 (2019) 113559. https://doi.org/10.1016/j.physe.2019.113559
[27] G.D. Mahan, Many Particle Physics, Plenum, New York, (1990). https://link.springer.com/book/10.1007%2F978-1-4757-5714-9
[28] M. Dressel, G. Gruner, Electrodynamics of Solids, Cambridge University Press, Cambridge (2002). https://doi.org/10.1017/CBO9780511606168
[29] S. Saha, T. Sinha, A. Mookerjee, Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3, Physical Review B 62 (2000) 8828-8834. https://doi.org/10.1103/PhysRevB.62.8828
[30] G. Onida, L. Reining, A. Rubio, Electronic excitations: density-functional versus many-body Green’s-function approaches, Reviews of Modern Physics 74 (2002) 601. https://doi.org/10.1103/RevModPhys.74.601
[31] Z.H. Yang, A.C. Ullrich, Direct calculation of exciton binding energies with time-dependent density-functional theory, Physical Review B 87 (2013) 195204. https://doi.org/10.1103/PhysRevB.87.195204
[32] N.W. Ashcroft, N.D. Mermin, The Drude theory of metals. Solid State Physics (1976) 16-19.
[33] R. John, B. Merlin, Optical properties of graphene, silicene, germanene, and stanene from IR to far UV – A first principles study, Journal of Physics and Chemistry of Solids 110 (2017) 307–315. https://doi.org/10.1016/j.jpcs.2017.06.026
[34] Z. Nourbakhsh, Structural electronic and optical properties of ZnX and CdX compounds (X = Se, Te and S) under hydrostatic pressure, Journal of Alloys and Compounds, 505 (2010), 698-711. https://doi.org/10.1016/j.jallcom.2010.06.120
Journal of Research on Many-body Systems
Volume 11, Issue 4 - Serial Number 31
winter2021
December 2021
Pages 51-62

Files

History

  • Receive Date: 26 April 2021
  • Revise Date: 16 July 2021
  • Accept Date: 17 October 2021

Share

How to cite

Statistics