Screening effects of coulomb interactions of C3N compounds

Document Type : Full length research Paper

Authors

Department of Physics, University of Guilan, Rasht, Iran

Abstract

In this paper we investigate the screening effects of coulomb interaction in monolayer and bilayer C3N and C3NH3 samples based on the random-phase approximation and compared with graphene and hydrogenated graphene. We calculate partially (U) and fully (W) screened, and also bare (V) interaction parameters for these compounds. In the system with more electrical conductivity the effects of the screening are greater and the parameters U and W are further reduced. In monolayer C3N, interaction parameters are similar to those of graphene. The fully hydrogenated C3N is also a relatively large gap in the chair-type and boat-type, and the values of interaction parameters are greater than the monolayer C3N and hydrogenated graphene values.  In the bilayer C3N with metallic behavior, there's a large screening that makes it a correlated system.

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References

[1] A.K. Geim, K.S. Novoselov, The rise of graphene,Nature Materials 6 (2007) 183–191.
https://doi.org/10.1038/nmat1849
[2] M.I. Katsnelson, Graphene: carbon in two dimensions, Materialstoday 10 (2007) 20-27.
https://doi.org/10.1016/S1369-7021(06)71788-6
[3] Y. Wu, W. Xia, W. Gao, F. Jia, P. Zhang, W. Ren, Quasiparticle electronic structure of honeycomb C3N: from monolayer to bulk, 2D material 6 (2018) 15-18.
https://iopscience.iop.org/article/10.1088/2053-1583/aaeeaa
[4] M. Bagheri, Electrical and mechanical properties of a fully hydrogenated two-dimensional polyaniline sheet, Computational Materials Science 153 (2018) 126-133.
https://doi.org/10.1016/j.commatsci.2018.06.027
[5] M. Bagheri, S. Izadi, Polyaniline (C3N) nanoribbons: Magnetic metal, Semiconductor, and Half-Metal, Applied physics 124 (2018) 84304.
https://doi.org/10.1063/1.5042207
[6] H.J. Xiang, B. Huang, Z.Y. Li, S.H. Wei, J.L. Yang, X.G. Gong, Ordered Semiconducting Nitrogen-Graphene Alloys, Physical ReviewX 2 (2012) 11003.
https://doi.org/10.1103/PhysRevX.2.011003
[7] B. Mortazavi, Ultra high stiffness and thermal conductivity of graphene like C3N, Carbon 118(2017) 25-34.
https://doi.org/10.1016/j.carbon.2017.03.029
[8] S. Kumar, S. Sharma, V. Babar, U. Schwingenschlogl, Ultralow lattice thermal conductivity in monolayer C3N as compared to graphene, Materials ChemistryA 5(2017) 407-411.
https://doi.org/10.1039/C7TA05872A
[9] D. Wang, Y. Bao, T. Wu, S. Gan, D. Han, L. Niu, First-principles study of the role of strain and hydrogenation on C3N, Carbon 134 (2018) 22-28.
https://doi.org/10.1016/j.carbon.2018.03.068
[10] H. Hadipour, E. Sasıoglu, F. Bagherpour, C.Friedrich, S. Blugel, I. Mertig2, Screening of the long-range Coulomb interaction in graphene nanoribbons: Armchair versus zigzag edges Physical Review B 98 (2018) 205123.
 https://doi.org/10.1103/PhysRevB.98.205123  
[11] E. Sasıoglu, H. Hadipour, C. Friedrich, S. Blugel, I. Mertig, Strength of effective Coulomb interactions and origin of ferromagnetism in hydrogenated graphene, Physical Review B 95 (2017) 60408.
http://doi.org/10.1103/PhysRevB.95.060408 
[12] H. Hadipour, Screening of Coulomb interaction and π magnetism in defected graphene, Physical Review B 99 (2019) 75102.
https://doi.org/10.1103/PhysRevB.99.075102
[13] F. Aryasetiawan, M. Imada, A. Georges,G.Kotliar, S. Biermann, A.I. Lichtenstein, Frequency-depenent local interactions and loe-energy effective models from electronic structure calculations, Physical Review, B 70 (2004) 195104.
http://doi.org/10.1103/PhysRevB.70.195104
[14] S. Yang, W. Li, C. Ye, G. Wang, H. Tian, C. Zhu, P. He, G. Ding, X. Xie, Y. Liu, Y. Lifshitz, S. Lee, Z. Kang, M. Jiang, C3N —A2D Crystalline, Hole-Free, Tunable-Narrow-Bandgap Semiconductor with Ferromagnetic, Advanced Material  29 (2017) 1605625.
https://doi.org/10.1002/adma.201605625
[15] J. van den Brink, G.A. Sawatzky, Non-conventional screening of the Coulomb interaction in low-dimensional and finite-size system, Europhysics Letters 50 (2000) 447-453.
https://doi.org/10.1209/epl/i2000-00290-6
 [16] J.P. Perdew, K. Burke, M. Ernzerhof, Generalized Gradiant Approximaion Made Simple, Physical Review Letters 78 (1997) 3865.
https://doi.org/10.1103/PhysRevLett.78.1396
[17] C. Friedrich, S. Bl¨ugel, A. Schindlmayr, Efficient implementation of the GW approximation within the all electron FLAPW method, Physical Review B 81 (2010) 125102.
https://doi.org/10.1103/PhysRevB.81.125102
[18] D.K. Singh, A. Thamizhavel, J.W. Lynn, S.K. Dhar, T. Hermann, Multiple magnetic structures of correlated Ce ions in intermetallic CeAu2Ge2, Physical Review B 86 (2012) 60405.
http://dx.doi.org/10.1103/PhysRevB.86.060405
[19] M. Makaremi, B. Mortazavi, C. Veer Singh. Adsorption of Metallic, Metalloidic, and Nonmetallic Adatoms on Two-Dimensional C3N, Physical Chemistry121(2017) 575-583.
http://doi.org/10.1021/acs.jpcc.7b04511
[20] F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze, S. Blugel. Maximally localized Wannier functions within the FLAPW formalism, Physical Review B 78 (2008) 035120.
https://doi.org/10.1103/PhysRevB.78.035120
[21] Q. Wei, Q. Zhang, H. Yan, M. Zhang, Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride, Materials 9 (2016) 840-846.
https://doi.org/10.3390/ma9100840

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History

  • Receive Date: 18 August 2019
  • Revise Date: 01 May 2020
  • Accept Date: 21 September 2020

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