Electronic and Optical Properties of the Graphene and Boron Nitride Nanoribbons in Presence of the Electric Field
محورهای موضوعی : فصلنامه نانوساختارهای اپتوالکترونیکیmohammad hasani 1 , raad chegell 2
1 - Physics Department, Faculty of Science, Malayer University, Malayer, Iran
2 - Department of Physics, Faculty of Science, Malayer University, Malayer, Iran
کلید واژه: Graphene, Optical Properties, Boron Nitride, Energy Gap, Nanoribbons,
چکیده مقاله :
Abstract: In this study, using density functional theory and the SIESTA computational
code, we investigate the electronic and optical properties of the armchair graphene
nanoribbons and the armchair boron nitride nanoribbons of width 25 in the presence of a
transverse external electric field. We have observed that in the absence of the electric
field, these structures are semiconductors with a direct energy band at Γ point and
applying electric field on them causes to change in the band structure, increasing the
band gap and even eliminating the band gap. Increasing the intensity of the applying
field on the graphene nanoribbons reduces the distance between the maximum of the
highest valence band and the minimum of the lowest conduction band and shifts the
convergence of these two bands in K space from the Γ point to the X point. The energy
band gap of the boron nitride nanoribbons also has been decreased from 4.46 eV to less
than 32.6 meV in presence of a transverse electric field of intensity about 0.30 V/Ang
and a semiconductor-metal transition was observed in the presence of the stronger
fields.
Next, we investigate the effect of the transverse electric field on the optical properties
of both nanoribbons. Of course, in order to study the optical behavior of these systems,
we apply only a radiation with the parallel polarization. According to the changes that
the electric field makes on the band structure, we observed changes in the location and
intensity of the optical graphs peaks. Also with increasing the intensity of the field, we
observe a significant increase in the static dielectric constant and the plasmonic
behavior of these structures.
REFERENCES
[1] X. Li, X. Wang, L. Zhang, S. Lee, and H. Dai, Chemically derived, ultrasmooth graphene nanoribbon semiconductors, science, 319, (2008) 1229-1232.
[2] H. Raza, and E. C. Kan, Armchair graphene nanoribbons: Electronic structure and electric-field modulation, Physical Review B, 77, (2008) 245434.
[3] H. Zeng, C. Zhi, Z. Zhang, X. Wei, X. Wang, W. Guo, Y. Bando, and D. Golberg, “White graphenes”: boron nitride nanoribbons via boron nitride nanotube unwrapping, Nano letters, 10, (2010) 5049-5055.
Electronic and Optical Properties of the Graphene and Boron Nitride Nanoribbons … * 61
[4] Y. Lu, R. Wu, L. Shen, M. Yang, Z. Sha, Y. Cai, P. He, and Y. Feng, Effects of edge passivation by hydrogen on electronic structure of armchair graphene nanoribbon and band gap engineering, Applied Physics Letters, 94, (2009) 122111.
[5] F. Zheng, K.-i. Sasaki, R. Saito, W. Duan, and B.-L. Gu, Edge states of zigzag boron nitride nanoribbons, Journal of the Physical Society of Japan, 78, (2009) 074713.
[6] N. Wang, G. Zhao, X. Liang, and T. Song, "First-principle Studies of armchair graphene nanoribbons." p. 012170.
[7] F. Ma, Z. Guo, K. Xu, and P. K. Chu, First-principle study of energy band structure of armchair graphene nanoribbons, Solid state communications, 152, (2012) 1089-1093.
[8] S. Behzad, Thermal properties of biased bilayer graphene and boron nitride nanoribbons, Physica E: Low-dimensional Systems and Nanostructures, 103, (2018) 338-347.
[9] M. Topsakal, E. Aktürk, and S. Ciraci, First-principles study of two-and one-dimensional honeycomb structures of boron nitride, Physical Review B, 79, (2009) 115442.
[10] W. Chen, Y. Li, G. Yu, Z. Zhou, and Z. Chen, Electronic structure and reactivity of boron nitride nanoribbons with stone-wales defects, Journal of chemical theory and computation, 5, (2009) 3088-3095.
[11] Y. Wang, Y. Ding, and J. Ni, Electronic structures of Fe-terminated armchair boron nitride nanoribbons, Applied Physics Letters, 99, (2011) 053123.
[12] J. Nakamura, T. Nitta, and A. Natori, Electronic and magnetic properties of BNC ribbons, Physical Review B, 72, (2005) 205429.
[13] A. Du, S. C. Smith, and G. Lu, First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon, Chemical Physics Letters, 447, (2007) 181-186.
[14] S.-L. Chang, B.-R. Wu, P.-H. Yang, and M.-F. Lin, Curvature effects on electronic properties of armchair graphene nanoribbons without passivation, Physical Chemistry Chemical Physics, 14, (2012) 16409-16414.
[15] S. Jalili, and R. Vaziri, Curvature effect on the electronic properties of BN nanoribbons, Molecular Physics, 108, (2010) 3365-3371.
62 * Journal of Optoelectronical Nanostructures Spring 2020 / Vol. 5, No. 2
[16] Y. Lu, and J. Guo, Band gap of strained graphene nanoribbons, Nano Research, 3, (2010) 189-199.
[17] L. Jin, S. Li-Zhong, and Z. Jian-Xin, Strain effects on electronic properties of boron nitride nanoribbons, Chinese Physics Letters, 27, (2010) 077101.
[18] Z. Wang, J. Xiao, and X. Li, Effects of heteroatom (boron or nitrogen) substitutional doping on the electronic properties of graphene nanoribbons, Solid state communications, 152, (2012) 64-67.
[19] T. Nomura, D. Yamamoto, and S. Kurihara, "Electric field effects in zigzag edged graphene nanoribbons." p. 062015.
[20] Z. Zhang, and W. Guo, Energy-gap modulation of BN ribbons by transverse electric fields: first-principles calculations, Physical Review B, 77, (2008) 075403.
[21] D. Novikov, Transverse field effect in graphene ribbons, Physical review letters, 99, (2007) 056802.
[22] F. Zheng, Z. Liu, J. Wu, W. Duan, and B.-L. Gu, Scaling law of the giant Stark effect in boron nitride nanoribbons and nanotubes, Physical Review B, 78, (2008) 085423.
[23] R. Alaei, and M. Sheikhi, Optical absorption of graphene nanoribbon in transverse and modulated longitudinal electric field, Fullerenes, Nanotubes and Carbon Nanostructures, 21, (2013) 183-197.
[24] F.-L. Shyu, Electronic and optical properties of boron nitride nanoribbons in electric field by the tight-binding model, Physica B: Condensed Matter, 452, (2014) 7-12.
[25] C.-P. Chang, Y.-C. Huang, C. Lu, J.-H. Ho, T.-S. Li, and M.-F. Lin, Electronic and optical properties of a nanographite ribbon in an electric field, Carbon, 44, (2006) 508-515.
[26] H.-C. Chung, C.-P. Chang, C.-Y. Lin, and M.-F. Lin, Electronic and optical properties of graphene nanoribbons in external fields, Physical Chemistry Chemical Physics, 18, (2016) 7573-7616.
[27] J. M. Soler, E. Artacho, J. D. Gale, A. Garcیa, J. Junquera, P. Ordejَn, and D. Sلnchez-Portal, The SIESTA method for ab initio order-N materials simulation, Journal of Physics: Condensed Matter, 14, (2002) 2745.
[28] L. H. Li, and Y. Chen, Atomically thin boron nitride: unique properties and applications, Advanced Functional Materials, 26, (2016) 2594-2608.
[29] C.-H. Park, and S. G. Louie, Energy gaps and stark effect in boron nitride nanoribbons, Nano letters, 8, (2008) 2200-2203.
Electronic and Optical Properties of the Graphene and Boron Nitride Nanoribbons … * 63
[30] R. Chegel, and S. Behzad, Theoretical study of the influence of the electric field on the electronic properties of armchair boron nitride nanoribbon, Physica E: Low-dimensional Systems and Nanostructures, 64, (2014) 158-164.
[31] G. Guo, K. Chu, D.-s. Wang, and C.-g. Duan, Linear and nonlinear optical properties of carbon nanotubes from first-principles calculations, Physical Review B, 69, (2004) 205416.
[32] N. Peyghambarian, S. W. Koch, and A. Mysyrowicz, Introduction to semiconductor optics, 1993.
[33] J. D. Sharma, M. Sharma, N. Kumar, and P. Ahluwalia, Computational study of dielectric function and optical properties of a graphane nano structure containing graphene quantum dot.p. 012010
