Design and Theoretical Investigation of Novel Organic Dye Sensitizers for Solar Cells: Electronic Transitions and Photovoltaic Properties

Balqees Kazem Kareem  Araibi; Teeb Shahid Abd Arkan; Noura Atheer Jaber Aziz; Shifa Abd Al-Hadi Jabbar Muhaimid; Zahra Hussein Hamoud Khader

doi:10.51699/cajotas.v6i3.1568

Balqees Kazem Kareem Araibi University of Babylon, College of Science for Girls, Department of Laser Physics, Iraq
Teeb Shahid Abd Arkan University of Babylon, College of Science for Girls, Department of Laser Physics, Iraq
Noura Atheer Jaber Aziz University of Babylon, College of Science for Girls, Department of Laser Physics, Iraq
Shifa Abd Al-Hadi Jabbar Muhaimid University of Babylon, College of Science for Girls, Department of Laser Physics, Iraq
Zahra Hussein Hamoud Khader University of Babylon, College of Science for Girls, Department of Laser Physics, Iraq

DOI: https://doi.org/10.51699/cajotas.v6i3.1568

Keywords: Organic Dye Sensitizers, Dye-Sensitized Solar Cells (DSSCS), Density Functional Theory (DSSCS), HOMO-LUMO Energy Gap

Abstract

The present paper addresses the electronic structure of various proposed compounds derived from the anthracene molecule, intended for use in photovoltaic applications as dye-sensitized solar cells. The compounds under investigation were initially designed using the Gauss View 5.0.8 software and subsequently optimized through the B3LYP-DFT hybrid functional in conjunction with the 6-31G basis sets within the Gaussian 09 program suite, aimed at examining and analyzing the ground state and spectroscopic characteristics of these compounds. The DFT methodology wasemployed to investigate the properties of the excited states of the compounds studied. The findings indicated that a satisfactory relaxation was achieved for the compounds utilizing the DFT theoretical approach. The computed values for the geometrical parameters and the virial ratio of the compounds align well with experimental data and other theoretical analyses. The total energy remains unaffected by the positioning of identical subgroups within the compounds; rather, it is solely contingent upon the electron count in each compound. The calculations revealed that the compounds under study exhibit a destabilization of the LUMO and a stabilization of the HOMO, with both parameters undergoing significant alterations, suggesting that different structural configurations play crucial roles in the electronic properties. The influence of symmetry and the arrangement of aromatic rings affects the calculations of HOMO and LUMO. The results concerning the energy gap indicated that the introduction of double and triple carbon-carbon bonds between the anthracene backbone and the phenyl rings on both the donor and acceptor sides, along with the presence of electron-withdrawing NO subgroups in the compounds, leads to a reduction in the band gap of the compounds. Consequently, an increase in the conjugation length of the compounds facilitates their participation in charge transfer processes.

Downloads

Download data is not yet available.

References

K. Kanabhat, L. Patrikeev, A. A. Revina. K. Andrianov, V. Lapshinsky and E. Sofronova, "an introduction to solar cell technology", Journal of Applied Engineering Science, 405, 481 491, 2016.

F. H. Alharbi, S. N. Rashkeev, F. El-Mellouhi, H. P. L'uthi, N. Tabet, and S. Kais," An Efficient Descriptor Model for Designing Materials for Solar Cells", physics app-ph 1, 2017.

G. VonderHaar, "Efficiency of Solar Cell Design and Materials", S&T's Peer to Peer, 1,2,2017,

R. Swami, "Solar Cell", Intemational Journal of Scientific and Research Publications, 2, 7, 2012.

K. Vozel, "Solar Celly", University of Ljubljana Faculty of Mathematics and Physics, 2011.

0. Parkway, "Comparing Thin-film Gallium Arsenide and Amorphous Silicon Solar Cells for Energy Harvesting Applications", ALTADEVICES, 2017,

K. E. Jasim, "Dye Sensitized Solar Cells-Working Principles, Challenges and Opportunities", INTECH, 492, 2011.

A. T. Rasin, "High Efficiency Quantum Dot-sensitised Solar Cells by Material Science and Device Architecture", Journal of Physical Chemistry, 2014,

F. Labat, T. 1. Habers, L. Ciofini And C. Adamo, "First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives", accounts of chemical rescarch, 45, 8, 1268-1277,2012.

A. Uzun, H. Kanda, H. Fukui, T. Izumi, T. Harada and S. Ito, "Totally Vacuum-Free Processed Crystalline Silicon Solar Cells over 17.5% Conversion Efficiency, Photonics, 4, 42, 2017.

U Cangopadhyay, 5. Dus, S. hana and P. Ghosh,"Feasibility of n-type crystalline silicon wafer for fabricating Industrial Silicon Solar Cell with significant acceptable efficiency in near future", IOSR Journal of Engineering, 2, 7,1-6, 2012.

U. Gangopadhyay, S. Rey, S. Garain, S. Jana and S. Das, "Comparative simulation study between n-type and p-type Silicon Solar Cells and the variation of efficiency of n- type Solar Cell by the application of passivation layer with different thickness using AFORS HET and PCID", IOSR Journal of Engineering, 2,8, 41-48, 2012.

T.L. Benanti and D. Venkataraman, "Organic solar cells: An overview focusing on active layer morphology", Photosynthesis Research, 87, 73-81, 2006.

G. Arnaoutakis, A. Gakamsky and A. Bansal, "Photoluminescence and Electroluminescence of Organic Solar Celly", Edinburgh Instruments Ltd, 1, 26, 2016.

S. Günes, H. Neugebauer and N. S. Saricifici, "Conjugated Polymer-Based Organic Solar Cells", Chemical Reviews, 107, 4,1324-1338, 2007,

Vivek K. A and G. D. Agrawal, "organic solar cells: principles, mechanism and recent dvelopments", International Journal of Research in Engineering and Technology, 3, 9, 2014,

G. P. Whybum, "A Simple Organic Solar Cell", 2007.

P. A. Cox, "Introduction to quantum theory and atomic structure", Oxford University Press, 2nd edition, 1996.

L. Belenkii, "Fifth blue danube symposium on heterocyclic chemistry", Chemistry of Heterocyclic Compounds, vol. 31, no. 10, pp. 1137-1139, 1995.

E. Apra, A. Bhattarai, E. Baxter, G. E. Johnson, N. Govind, and P. Z. El-Khoury, "A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics", arXiv preprint arXiv:1909.03142, 2019.

R. GOTWALS JR and S. Sendlinger, "A Chemistry Educator's Guide to Molecular Modeling. 2007,"1" edtion, 2010.

0. Höick, J. Bauer, O. Wittler, K. Lang, B. Michel, und B. Wunderte, "Experimental contact angle determination and characterisation of interfacial energies by molecular modelling of chip to epoxy interfaces",IEEE 61 Electronic Components and Technology Conference (ECTC), IEEE, PP. 1079-1085, 2011.

A. Szabo and N. S. Ostlund, "Modern quantum chemistry: introduction to advanced electronic structure theory", Courier Corporation, 1" edition, 2012.

B. G. Kim. "Mercury-containing species and carbon dioxide adsorption studies on inorganic compounds using density functional theory," Unvirsity of Arizona, Ph.D Thisis 2010.

S. S. Naghavi, "Theoretical Study of correlated systems using hybrid functionals", Ph. D. Thesis, Johannes Gutenberg-Universität, Mainz, 2010.

Bouachrine M. Eichchary A, Bouzzine SM, Amine M, Hamidi M, Amine A, Zair T (2011). Oligothiophenes bridged by silicon groups, DFT study of structural and electronic properties. Phys. Chem. News. 58:61-66.

P. Atkins und R. Friedman, "Molecular Quantum Mechanics, Fourth Edition", Oxford University Press Inc, New York, 2005,

Marrocchi A, Spalletti A, Ciorba S, Seri M, Elisei F, Taticchi A Synthesis and photophysical properties of conjugated anthracenehased compounds, J. Photochem. Photobiol. A. Chem. 211, 162-169, 2010.

H. Tian, X. Yang, J. Cong, R. Chen, C. Teng, J. Liu, Y. Hao, L. Wang, Licheng Sum. Dyes and Pigments. 84, 62-68, 2010..

Sang Aroon W., Saekow S. Amornkitbamrung V. J. Photochem. Photobiol. A Chemistry, 236, 35-40, 2012.