Experimental and Theoretical Studies on Optical Properties of Tetra(Imidazole) of Palladium (II) Phthalocyanine
Abdelmajid Timoumi,
Davoud Dastan,
Bassem Jamoussi,
Khaled Essalah,
Omar Hammed Alsalmi,
Noureddine Bouguila,
Henda Abassi,
Radhouane Chakroun,
Zhicheng Shi,
Ştefan Ţălu
Affiliations
Abdelmajid Timoumi
Department of Physics, Faculty of Applied Science, Umm AL-Qura University, Makkah 715, Saudi Arabia
Davoud Dastan
Department of Materials Science and Engineering, Cornell University, Ithaca, NY 14850, USA
Bassem Jamoussi
Department of Environmental Sciences, Faculty of Meteorology, Environment and Arid Land Agriculture, King Abdulaziz University, Jeddah 21589, Saudi Arabia
Khaled Essalah
Institut Préparatoire aux Etudes d’Ingénieurs d’El Manar, Unité de Recherche en Sciences Fondamentales et Didactique, Equipe de Chimie Théorique et Réactivité (UR14ES10), Université Tunis El Manar, Tunis 2092, Tunisia
Omar Hammed Alsalmi
Department of Physics, Faculty of Applied Science, Umm AL-Qura University, Makkah 715, Saudi Arabia
Noureddine Bouguila
Laboratoire de Physique des Matériaux et des Nanomatériaux Appliquée à L’Environnement, Faculté des Sciences, Université de Gabès, Cité Erriadh, Zrig, Gabès 6072, Tunisia
Henda Abassi
Laboratoire de Caracterisations, Applications et Modélisation de Matériaux, Faculte des Sciences de Tunis, Université Tunis El Manar, Campus Universitaire, Tunis 1068, Tunisia
Radhouane Chakroun
Department of Environmental Sciences, Faculty of Meteorology, Environment and Arid Land Agriculture, King Abdulaziz University, Jeddah 21589, Saudi Arabia
Zhicheng Shi
School of Materials Science and Engineering, Ocean University of China, Qingdao 266100, China
Ştefan Ţălu
The Directorate of Research, Development and Innovation Management (DMCDI), Technical University of Cluj-Napoca, Constantin Daicoviciu St., 400020 Cluj-Napoca, Romania
In this work, the optical properties of tetra(imidazole) of palladium phthalocyanine (PdPc(Im)4) in solution form and thin films on glass and fluorine-doped tin oxide (FTO) substrates were investigated via the thermal evaporation technique. The optical band gap was evaluated by ultraviolet–visible spectroscopy (UV-Vis). The energy band gap values were determined based on the Tauc graph. In addition, time-dependent density functional theory (TD-DFT) was used to simulate the UV-Vis absorption spectrum of the (PdPc(Im)4) molecule in the Dimethyl Sulfoxide (DMSO) solution phase. A good correlation was found between the DFT results and the experimental optical results. The band gap values between the experimental and DFT-simulated values are presented. The energy band gap of (PdPc(Im)4) obtained from the DFT calculations showed that it can be efficiently regulated. Frontier molecular orbitals and molecular electrostatic potentials were also proposed in this work. The surface study of the layers deposited on FTO was considered by atomic force microscopy (AFM) and scanning electron microscopy (SEM), and the results demonstrated good homogeneity covering the entire surface. The SEM image showed a homogeneous distribution of the grains with some spherical or rod-shaped structures and no agglomeration structures. This work rendered a strategy for regulating the energy band gap and compared the experimental observations obtained with theoretical studies, which provides a fundamental insight into the optical band for optoelectronic and thin-film solar cells.
