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Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach | ||
| Progress in Physics of Applied Materials | ||
| دوره 4، شماره 1 - شماره پیاپی 6، شهریور 2024، صفحه 13-19 اصل مقاله (681.09 K) | ||
| نوع مقاله: Original Article | ||
| شناسه دیجیتال (DOI): 10.22075/ppam.2024.33062.1086 | ||
| نویسندگان | ||
| Abbas FarhadiKoutenaei* ؛ Marwa Ali Mahdi؛ Ali Bahari؛ Ali Al-Jelif | ||
| Department of physics, faculty of science, university of Mazandaran, Babolsar, Iran | ||
| تاریخ دریافت: 02 بهمن 1402، تاریخ بازنگری: 27 بهمن 1402، تاریخ پذیرش: 28 بهمن 1402 | ||
| چکیده | ||
| In the present work, the electronic, optical, and nano structural properties of boron nitride samples (in monolayer, bilayer and bulk form) were determined with the help of density functional theory (DFT) and calculations using the Siesta package and the generalized gradient approximation (GGA). -PBE) has been discussed. It is found that the bond length, bond angles, and curvature values of boron nitride are almost the same in monolayer, bilayer, and bulk states. Of course, these structures are considered to have planar forms. Considering the existence of the low band gap energy between the bottom of the conduction band and the maximum of the valence band, (although the size of the bandgap decreases with the increase in the number of layers), it can be concluded that the samples are semiconductors. Since there is a relationship between refractive index, magnetic permeability, and electrical permeability (magnetic parameters are not discussed in the present work), dielectric function, reflection coefficient, absorption coefficient, and refractive index are also investigated. The two real and imaginary components of the dielectric function are important in the properties of materials in terms of nanocomposites. Here, special attention is paid to the main peak in the real part of the dielectric constant. | ||
| کلیدواژه‌ها | ||
| Boron nitride؛ Monolayer؛ Bilayer؛ Optical properties؛ DFT | ||
| مراجع | ||
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[1] Kiessling, R., 1947. The crystal structures of molybdenum and tungsten borides. Acta Chem. Scand, 1, PP. 893-916. [2] Klesnar, H., Aselage, T.L., Morosin, B., Kwei, G.H., Lawson, A.C., 1996. The diboride compounds of molybdenum: MoB2− x and Mo2B5− y. J. Alloy Compd, 241, PP. 180-186. [3] Higashi, I., Takahashi, Y., Okada, S., 1986. Crystal structure of MoB2. J. Less-Common Met, 123, PP. 277- 283. [4] Omidirad, R., Azizi, K., 2020. Theoretical study of adsorption of ethanol and acetone molecules by perfect and defected h-BN nanosheet. Superlattices and Microstructures, 139, PP. 106403-106412. [5] Cui, H., Liu, T., Jia, P., 2020. A DFT study of healing the N vacancy in h-BN monolayer by NO molecules. Applied Physics A, 126, PP. 292 -297. [6] Silvestrelli, P.L., Nava, M., Ancilotto, F., Reatto, L., 2019. Prediction for Two Spatially Modulated Superfluids: 4He on Fluorographene and on Hexagonal BN. Journal of Low Temperature Physics, 196, PP. 42-51. [7] Okada, S., Takahashi, Y., Higashi, I., Atoda, T., 1987. Preparation of single crystals of MoB2 by the aluminium- flux technique and some of their properties. J. Mater. Sci, 22, PP. 2993-2999. [8] Thomas, S., Manju, M.S., Ajith, K.M., Lee, S.U., Asle Zaeem, M., 2020. Strain-induced work function in h-BN and BCN monolayers. Physica E: Low-dimensional Systems and Nanostructures, 123, PP. 114180 -114189. [9] Aksu Korkmaz, Y., Bulutay, C., Sevik, C., 2020. Defect states in monolayer hexagonal BN: A comparative DFT and DFT-1/2 study. Physica B: Physics of Condensed Matter, 584, PP. 411959-411966. [10] Zhou, X., Chu, W., Zhou, Y., Sun, W., Xue, Y., 2018. DFT simulation on H2 adsorption over Ni-decorated defective h-BN nanosheets. Applied Surface Science, 439, PP. 246-253. [11] Lu, B., Jia, J., Guo, F., Li, D., Zhao, Y., Zhao, X., Gao, H., 2017. Generated photocatalytic performance of h-BN sheet by coupling with reduced graphene oxide/fluorid: A DFT study. Physica E: Low- dimensional Systems and Nanostructures, 93, PP. 46- 53. [12] Beiranvand, R., Valedbagi, S.H., 1996. Electronic and optical properties of h-BN nanosheet: A first principles calculation. Diamond and Related Materials, 58, PP. 190-195. [13] Perdew, J.P., Burke, K., Ernzerhof, M., 1996. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett., 77, PP. 3865-3872. [14] Ding, Y., Wang, Y., Ni, J., 2009. Electronic properties of grapheme nanoribbons embedded in boron nitride sheets. Applied Physics Letters, 95, PP.123105-123109. [15] Okada, S., Otani, M., 2010. Stability and electronic structure of potassium-intercalated hexagonal boron nitride from density function calculations, Physical Review B, 81, PP. 233401-233406. [16] Tang, Q., Zhou, Z., Chen, Z., 2011. Molecular Charge Transfer: A Simple and Effective Route to Engineer the Band Structures of BN Nanosheets and Nanoribbons. Phys. Chem. C, 115, PP. 18531–18537. [17] Altintas, B., Parlak, C., Bozkurt, C., Eryigit, R., 2011. Intercalation of graphite and hexagonal boron nitride by lithium. Eur. Phys. J. B, 79, P. 301. [18] Sumiyoshi, A., Hyodo, H., Kimura, K., 2012. Structural analysis of Li-intercalated hexagonal boron nitride. Journal of solid state Chemistry, 187, PP. 208-210. [19] Sumiyoshi, A., Hyodo, H., Sato, Y., Terauchi, M., Kimura, K., 2015. Good reproductive preparation method of Li-intercalated hexagonal boron nitride and transmission electron microscopy-Electron energy loss spectroscopy analysis. Solid State Sci., 47, P. 68. [20] Huang, C., Ye, W., Liu, Q., Qiu, X., 2014. Dispersed Cu2O Octahedrons on h-BN Nanosheets for p-Nitrophenol Reduction. ACS Appl. Mater. Interfaces, 6, PP. 14469–14476. [21] Liu, R., Cheng, C., 2007. Ab initio Studies of the Possible Magnetism in BN Sheet by Non-magnetic Impurities and Vacancies. Phys. Rev. B, 76, PP. 014405-014411. [22] Wickramaratne, D., Weston, L., VandeWalle, C.G., 2018. Monolayer to Bulk Properties of Hexagonal Boron Nitride. J. Phys. Chem. C, 122, PP. 25524−25529. [23] Dresselhaus, M.S., 2001. Solid state physics, Part II. [24] Landau, L.D., Lifshitz, E.M., 1960. Electrodynamics in continus media, Pergamon Press. [25] Abedi Ravan, B., Jafari, H., 2019. DFT study on electronic and optical properties of halogenadsorbed hexagonal boron nitride. Computational Condensed Matter, 21, P. e00416 | ||
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