New monolayer penta-nanostructures: First-principles calculations

Document Type : Full length research Paper

Authors

1 teacher/Razi university

2 Physics Department , Faculty of Science, Razi University, Kermanshah, Iran

Abstract

In this paper, the first principle study of the electronic and optical properties of new monolayer penta-(C4B2, C2B4, and C2N4) via the density functional theory (DFT) and using the Wien2k code are studied. Our results demonstrate that the monolayer penta-(C4B2, C2B4, and C2N4) are semiconductors with gap energies 0.2 eV, 1.2 eV, and 3.1 eV, respectively. Also, in the optical properties section, a number of optical parameters optical virtues such as reflectivity, dielectric function, and energy loss function versus energy variations are calculated. The results of the optical calculations show that, in the x-polarization of the electric field, the optical band gap corresponds to the electronic band gap, and the plasmon energy matches with the free electron model. Also, the effective number of electrons in an energy of about 15 eV was found to be equivalent to 21, 20, and 20 electrons, respectively, which is small compared to the free electron, due to the localization of the number of electrons.

Keywords


 
 [1] S. Iijima, Helical microtubules of graphitic carbon, Nature 354 (1991) 56-58.
 [2] Y. Kuk, P.J. Silverman, Scanning tunneling microscope instrumentation, Rev Sci Instrum 60 (1989) 165-180.
[3] Sh. Yang, Ch. Jiang, S. Wei, Gas sensing in 2D materials, Applied Physics Reviews 4 (2017) 1-34.
[4] S. Kazemi, R. Moradian, Investigation of the electronic, magnetic and optical properties of newest carbon allotrope, Phys. C. 548 (2018)126-128.
[5] W. XuG. ZhangB. Li, Thermal conductivity of penta-graphene from molecular dynamics study, Journal of Chemical Physics 143 (15) (2015) 1-6.
 
[6] X. Li, Sh. Zhang, F.Q. Wang, Y. Guo, J. Liu, Q. Wang, Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination,Physical Chemistry Chemical Physics 18 (2016)14191-14197.
[7] H. Einollahzadeh, R.S. Dariani, S.M. Fazeli, Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximation, Solid State Communications 229 (2016) 1-4.
[8] B. Rajbanshi, S. Sarkar, B. Mandal, P. Sarkar, Energetic and electronic structure of penta-graphene nanoribbons, Carbon 100 (2016) 118-125.
[9] M. Yagmurcukardes, H. Sahin, J. Kang, E. Torun, F.M. Peeters, R.T. Senger, Pentagonal monolayer crystals of carbon, boron nitride, and silver azide, Journal of Applied Physics 118 (10) (2015) 1-6.
[10] M.G. Medvedev, I.S. Bushmarinov, J. Sun, J.P. Perdew, K.A. Lyssenko, Density functional theory is straying from the path toward the exact functional, Science 355 6320 (2017) 49-52.
[11] R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Reviews of Modern Physics 87 (2015) 897-923.
[12] K. Berland, V.R. Cooper, K. Lee, E. Schröder, T. Thonhauser, P. Hyldgaard, B. I. Lundqvist, van der Waals forces in density functional theory: a review of the vdW-DF method, Reports on Progress in Physics 78 (2015) 1-41.
[13] N. Mehmood, R. Ahmad, Structural, Electronic, Magnetic, and Optical Properties of Half-Heusler Alloys RuMnZ (Z = P, As): a First-Principle Study, Journal of Superconductivity and Novel Magnetism 31 1 (2018) 233-239.
[14] S. Maintz, V.L. Deringer, A.L. Tchougréeff, R. Dronskowski, Analytic projection from plane‐wave and PAW wavefunctions and application to chemical‐bonding analysis in solids, Journal of Computational Chemistry 34 29 (2013) 2557-2567.
[15] A. Djefal, S. Amari, K.O. Obodo, L. Beldi, H. Bendaoud, First-principles prediction of insulating antiferromagnet in ordered double-perovskite Ca2MnMoO6 compound,. International Journal of Computational Materials Science and Surface Engineering 06 (2017) 1-14.
[16] C. Ambrosch-Draxla, J.O. Sofo, Linear optical properties of solids within the full-potential linearized augmented plane-wave method, Computer Physics Communications 175 (2006) 1-14.
[17] F. Wang, Y. Zhang, Ch. Tian, C. Girit, A. Zettl, Gate-Variable Optical Transitions in Graphene, Science 320 (5873) (2008) 206-209.
 
 
Volume 9, Issue 1
فصل بهار
May 2019
Pages 169-178
  • Receive Date: 16 July 2018
  • Revise Date: 10 February 2019
  • Accept Date: 19 March 2019