Optical and photovoltaic properties of substituted alizarin dyes for dye-sensitized solar cells application

ABSTRACT

This paper presents the theoretical study on photovoltaic and absorption properties of alizarin derivatives. Optimization of structures and calculations were performed by density functional theory and time-dependent density functional theory using B3LYP hybrid functional and 6–31 G (d,p) basis set. The dyes were formed by substituting 2-hexylthiophene mixed with carboxylic acid and 4-(benzo[c][1,2,5]thiadiazol-4-yl)benzoic acid. The performed substitution shows improvement in most of the properties. The highest occupied molecular orbital and lowest unoccupied molecular orbital energy levels of molecular dyes showed positive effect upon electron injection to semiconductor and subsequent regeneration by the electrolyte. Almost all necessary and important parameters to demonstrate the usefulness of molecular dyes as photo-sensitizers are detailed discussed. Based on the discussion and analysis, all considered molecules are proved to be useful in dye-sensitized solar cells using TiO₂ semiconductor and $I^{-}/I_3^{-}$ couple electrolyte. Collectively, dyes DY3 and DY2 showed better results than others with LHE and V_oc of 0.2142 and 0.6722 eV, respectively, for DY3 and 0.7033 and 0.6224 eV, respectively, for DY2.

KEYWORDS:

• Photovoltaic properties
• alizarin derivatives
• optical properties
• intramolecular charge transfer
• dye-sensitized solar cells
• absorption properties

Additional information

Notes on contributors

Ismail Abubakari

Ismail Abubakari is an Assistant Lecturer in the Department of Chemistry at the University of Dodoma where he has been a faculty member since 2011. He completed his Master’s degree at Nelson Mandela African Institution of Science and Technology where he studied Materials Science and Engineering and his undergraduate studies at Mwenge Catholic University, Tanzania. His research interests based mostly on materials science and technology especially in the area of theoretical chemistry ranging from designing to applications. He has collaborated actively with researchers in several disciplines of material chemistry, particularly computational quantum chemistry, physical chemistry and organic synthesis. He started his academic carrier in 2010 as a secondary school teacher before joining higher learning institution. He is a junior academician and researcher where up to the moment he succeeded to publish 3 research papers in international journals basing on computational chemistry. Ismail is an instructor for physical chemistry, chemical kinetics, chemical thermodynamics and materials science for undergraduate students.

Numbury Surendra Babu

Numbury Surendra Babu is an Associate Professor in the Department of chemistry at the University of Dodoma where he has been a faculty member since 2015. Numbury completed his Ph.D. at S.K. University and his undergraduate studies at S.K. University, India. His research interests lie in the area of Dye sensitized solar cells and polymer solar cells, ranging from theory to design to implementation. He has collaborated actively with researchers in several other disciplines of material chemistry, particularly computational quantum chemistry problems at the software interface. Numbury has published 40 research papers in national and international journals. Numbury is the instructor for Quantum chemistry and chemical thermodynamics on undergraduate topics and computational quantum chemistry, advanced solid state chemistry and advanced material chemistry on Postgraduate topics.

Said Vuai

Said Vuai is an Associate Professor in the department of chemistry at the University of Dodoma where he has been a faculty member since 2008. He is also the current Principal of the College of Natural and Mathematical Sciences. Prof. Vuai completed his PhD and Master’s degrees at University of the Ryukyus, Japan. He also went for post-doctoral research on environmental sustainability assessment for one year at the University of Siena, Siena Italy. His research interests lie in the area of inorganic chemistry, marine sciences, environmental sciences and forensic chemistry and toxicology. He recently developed interest in computational chemistry especially in dye sensitized solar cells and polymer solar cells. He has collaborated actively with researchers in several disciplines like material chemistry, particularly computational quantum chemistry and statistics. Prof. Vuai is the instructor for inorganic chemistry, environmental chemistry and research methodology for both postgraduate and undergraduate levels.

John Makangara

John Joseph Makangara is a Senior Lecturer in the Department of Chemistry at The University of Dodoma where he has been a member of academic staff since 2008. He is also the founder of the current College of Natural and Mathematical Sciences. Dr. Makangara completed his Bachelor of Science with Education, Master of Science and Ph.D. at The University of Dar es Salaam, Dar es Salaam. Before joining the University of Dodoma, he worked at the University of Dar es Salaam as a Lecturer in the Department of Chemistry. He also went for Post-Doctoral research for two years at the Graduate School of Agriculture, Kyoto University in Japan. His research interests are in the area of Natural Products Chemistry, Forensic Chemistry and Toxicology, and recently developed interest in dye sensitized solar cells and polymer solar cells, ranging from theory to design to implementation. Dr. Makangara has published 15 research papers in national and international journals. He teaches all Organic Chemistry courses, Forensic Chemistry and Chemistry of Natural Products for both undergraduate and postgraduate levels.