International Research Journal of Engineering and Technology (IRJET)
e-ISSN: 2395-0056
Volume: 04 Special Issue: 09 | Sep -2017
p-ISSN: 2395-0072
www.irjet.net
One Day International Seminar on Materials Science & Technology (ISMST 2017) 4th August 2017 Organized by
Department of Physics, Mother Teresa Women’s University, Kodaikanal, Tamilnadu, India
Study of Geometrical, Electronic Structure, Spectral and NLO Properties of Allium cepa Dye Sensitizer for Solar Cell Applications K.M. Prabu1, K. Akila2, E. Elanchezhian2, S. Kanimozhi 2 1Assistant
Professor, PG and Research Department of Physics, Sri Vidhya Mandir Arts and Science College, Katteri – 636 902, Uthangarai, Krishnagiri, Tamil Nadu, India 2Research Scholar, PG and Research Department of Physics, Sri Vidhya Mandir Arts and Science College, KatterI – 636 902, Uthangarai, Krishnagiri, Tamil Nadu, India E-mail: svmprabu@gmail.com ---------------------------------------------------------------------***---------------------------------------------------------------------
Abstract - Allium cepa dye molecule was designed and their
optoelectronic properties were studied using DFT with hybrid functional B3LYP for dye sensitized solar cell (DSSC) applications. The properties of the designed dye molecule were analyzed using various parameters, such as HOMO–LUMO energy gap and absorption spectra. The simulated absorption spectra of the selected dye molecule disclosed that it can be the promising candidate for DSSC applications. Meanwhile, the study on the polarizability and hyperpolarizability of the designed molecule revealed that it can be a good candidate for NLO applications. Key Words: DFT, HOMO-LUMO, Polarizability, Hyperpolarizability
Allium
cepa,
1. INTRODUCTION The demand for energy has been dramatically increasing since the start of the industrial revolution, in which the transformation of heat into motion began to be applied. This increase is the result not only of industrial development but also of population growth. Now a day, the majority of the energy sources are non-renewable, such as fossil fuels - coal, oil and natural gas, which provide over 80% of our energyplus uranium [1-5]. The Density Functional Theory (DFT) was introduced by Hohenberg-Kohn in 1964 and is presently the most successful and also the most promising approach to compute the electronic structure of matter [6-8]. Its applicability ranges from atoms, molecules and solids to nuclei, quantum and classical fluids. In its original formulation, the DFT provides the ground state properties of a system and the electron density plays a key role. DFT predicts a great variety of molecular properties, such as molecular structures, vibrational frequencies, atomization energies, ionization energies, electric and magnetic properties, reaction paths, etc. The original density functional theory has been generalized to deal with many different situations: spin polarized systems, multicomponent systems such as nuclei and electron hole droplets, free © 2017, IRJET
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energy at finite temperatures, superconductors with electronic pairing mechanisms, relativistic electrons, timedependent phenomena and excited states, molecular dynamics, etc. [9-15].
2. MATERIALS AND METHODS 2.1 Computational Methodology The computations of the geometries, electronic structures, polarizabilities and hyperpolarizabilities, as well as electronic absorption spectrum for dye sensitizer Allium Cepa was performed using DFT with Gaussian 09 package. The DFT was treated according to Becke’s three parameter gradient-corrected exchange potential and the Lee-YangParr gradient-corrected correlation potential (B3LYP), and all calculations were performed without any symmetry constraints by using polarized split-valence 6-311++G (d,p) basis sets. The electronic absorption spectrum requires calculation of the allowed excitations and oscillator strength. These calculations were done using DFT with the same basis sets and exchange-correlation functional in vacuum and solution, and the non-equilibrium version of the polarizable continuum model (PCM) was adopted for calculating the solvent effects [16-22].
2.2 The Geometric Structure
O
O
Fig -1: Chemical structure of Allium cepa ISO 9001:2008 Certified Journal
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