Investigation of the Factors Affecting Nonlinear Optical Properties by Statistical Analysis and Gray Relational Analysis Method
Keywords:
Nonlinear optical materials, DFT analysis, Statistical analysis, Gray relational analysis
Abstract
In this study, it was aimed to statistically examine the hyperpolarization changes according to some reactivity indexes such as HOMO and LUMO energy, band gap energy, electronegativity, chemical hardness, softness and electronegativity index and to determine the most suitable molecule to be used in optoelectronic device applications. In the statistical analysis using the data obtained from the DFT study, it was determined that there was a significant and negative relationship between hyperpolarizability and LUMO energies, absolute electronegativity, energy gap and chemical hardness, and a positive relationship with softness and electronegativity. However, no significant relationship was found between HOMO energies and hyperpolarizability. In the analysis made by Gray Relational Analysis (GRA) method, it was determined that the most suitable molecule to be used in optoelectronic device applications was Naphthalene-2-carboxylic acid [2-hydroxy-2-(4-nitro-phenyl)-ethyl]-amide. It is thought that this study will guide the design of important and effective organic NLO molecules and will be of interest to researchers.
References
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[2] Williams, D. J., Chemla, D., & Zyss, J. (1987). Nonlinear Optical Properties of Organic Molecules and Crystals. Ed. DS Chemla and J. Zyss, Academic Press, Inc., Chapters II- 7.
[3] Shen, Y. R. (1984). Principles of nonlinear optics. J. Wiley, New York.
[4] Prasad, P. N., & Williams, D. J. (1991). Introduction to nonlinear optical effects in molecules and polymers, 1. New York: Wiley.
[5] Nalwa, H. S., & Miyata, S. (1996). Nonlinear optics of organic molecules and polymers. CRC press. Boca Raton, FL.
[6] Marder, S. R., Kippelen, B., Jen, A. K. Y., & Peyghambarian, N. (1997). Design and synthesis of chromophores and polymers for electro-optic and photorefractive applications. Nature, 388(6645), 845-851.
[7] Shi, Y., Zhang, C., Zhang, H., Bechtel, J. H., Dalton, L. R., Robinson, B. H., & Steier, W. H. (2000). Low (sub-1-volt) halfwave voltage polymeric electro-optic modulators achieved by controlling chromophore shape. Science, 288(5463), 119-122.
[8] Krishnakumar, V., & Nagalakshmi, R. (2008). Studies on the first-order hyperpolarizability and terahertz generation in 3-nitroaniline. Physica B: Condensed Matter, 403(10-11), 1863-1869.
[9] Kanis, D. R., Ratner, M. A., & Marks, T. J. (1994). Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects. Chemical Reviews, 94(1), 195-242.
[10] Wong, K. Y., Jen, A. K. Y., Rao, V. P., & Drost, K. J. (1994). Theoretical and experimental studies of the molecular second order nonlinear optical responses of heteroaromatic compounds. The Journal of Cchemical Pphysics, 100(9), 6818-6825.
[11] Clays, K., & Coe, B. J. (2003). Design strategies versus limiting theory for engineering large second-order nonlinear optical polarizabilities in charged organic molecules. Chemistry of Materials, 15(3), 642-648.
[12] Das, P. K. (2006). Chemical applications of hyper-Rayleigh scattering in solution. The Journal of Physical Chemistry B, 110(15), 7621-7630.
[13] Mendis, B. S., & De Silva, K. N. (2004). A comprehensive study of linear and non- linear optical properties of novel charge transfer molecular systems. Journal of Molecular Structure: THEOCHEM, 678(1-3), 31-38.
[14] Kamiya, M., Sekino, H., Tsuneda, T., & Hirao, K. (2005). Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method. The Journal of Chemical Physics, 122(23), 234111.
[15] Calaminici, P., Jug, K., Köster, A. M., Ingamells, V. E., & Papadopoulos, M. G. (2000). Polarizabilities of azabenzenes. The Journal of Chemical Physics, 112(14), 6301-6308.
[16] Sergeyev, S., Didier, D., Boitsov, V., Teshome, A., Asselberghs, I., Clays, K., ... & Champagne, B. (2010). Symmetrical and nonsymmetrical chromophores with Tröger’s base skeleton: chiroptical, linear, and quadratic nonlinear optical properties—A joint theoretical and experimental study. Chemistry–A European Journal, 16(27), 8181-8190.
[17] Hariharan, P. C., & Pople, J. (1974). Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory. Molecular Physics, 27(1), 209-214.
[18] Ditchfield, R. H. W. J., Hehre, W. J., & Pople, J. A. (1971). Self‐consistent molecular‐ orbital methods. IX. An extended Gaussian‐type basis for molecular‐orbital studies of organic molecules. The Journal of Chemical Physics, 54(2), 724-728.
[19] Kaya, A. A. (2019). DFT investigation on nonlinear optical properties of some substitute amido alcohols. Optoelectronics and Advanced Materials-Rapid Communications, 13, 309-314.
[20] Becke, A. D. (1993). Density-functional thermochemistry. III The role of exact exchange J Chem Phys 98: 5648–5652.
[21] Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Fox, D. J. (2009). Gaussian 09, version D. 01; Gaussian. Inc., Wallingford, CT.
[22] Dennington, R. D. I. I., Keith, T., Millam, J., Eppinnett, K., Hovell, W. L., & Gilliland, R. G. (2003). Version 3.09. Semichem. Inc., Shawnee Mission, KS.
[23] Roostaee, R., Izadikhah, M., & Hosseinzadeh Lotfi, F. (2012). An interactive procedure to solve multi-objective decision-making problem: an improvement to STEM method. Journal of Applied Mathematics, 324712,
[24] Yusof, A.M., & Ismail, S. (2011). Multiple regression analysis as a tool to property investment decision making. in Proceedings of the 17th IBIMA Conference on Creating Global Competitive Economies: A 360-Degree Approach, K. S. Soliman, Ed., 1–4, 700–708, Milan, Italy.
[25] Liu, S. F., Cai, H., Yang, Y. J., & Cao, Y. (2013). Advance in grey incidence analysis modelling. Xitong Gongcheng Lilun yu Shijian/System Engineering Theory and Practice, 33(8), 2041-2046.
[26] Julong, D. (1989). Introduction to grey system theory. The Journal of grey system, 1(1): 1-24.
[27] Yildiz, A., & Özbek, A. (2020). Selection of socks export markets for turkey using multi-criteria decision-making methods. Sigma Journal of Engineering and Natural Sciences, 38(2), 795-815.
[28] Demiray, A. (2007). Makine seçim probleminin hiyerarşik gri ilişkisel analiz yöntemiyle çözümü. Yüksek Lisans Tezi, Gazi Üniversitesi Fen Bilimleri Enstitüsü.
[29] Ugur, L., & Yıldız, A. (2018). Investigation of biomechanical models for treatment of syndesmotic injury of ankle joint by finite element analysis and gray relational analysis methods. Journal of Engineering Research and Applied Science, 7(2), 930- 936.
[30] Üstünışık, N. Z. (2007). Türkiye'deki iller ve bölgeler bazında sosyo-ekonomik gelişmişlik sıralaması araştırması: Gri ilişkisel analiz yöntemi ve uygulaması. Yüksek Lisans Tezi, Ankara, Gazi Üniversitesi Fen Bilimleri Enstitüsü.
[31] Liu, S. and Lin, Y. (2006) Grey information: Theory and practical applications. Springer-Verlag, London, Xii, 508.
[32] Li, X., Dang, Y., Ding, S., & Zhang, J. (2014). Grey accumulation generation relational analysis model for nonequidistance unequal-length sequences and its application. Mathematical Problems in Engineering, 764857.
Published
2022-12-31
How to Cite
Yildiz, A., & Kaya, Y. (2022). Investigation of the Factors Affecting Nonlinear Optical Properties by Statistical Analysis and Gray Relational Analysis Method. Journal of Engineering Research and Applied Science, 11(2), 2123-2132. Retrieved from http://www.journaleras.com/index.php/jeras/article/view/295
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