DFT Study of Heteronuclear (TMFeO 3 ) x Molecular Clusters (Where TM = Sc, Ti, Fe and x = 2, 4, 8) for Photocatalytic and Photovoltaic Applications

Abdul Majid (), Sidra Arif, Tariq M. Younes, Mohammad Alkhedher and Sayed M. ElDin
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Abdul Majid: Department of Physics, University of Gujrat, Gujrat 50700, Pakistan
Sidra Arif: Department of Physics, University of Gujrat, Gujrat 50700, Pakistan
Tariq M. Younes: Department of Mechatronics Engineering, Faculty of Engineering Technology, Al Balqa Applied University, Amman 19117, Jordan
Mohammad Alkhedher: Mechanical and Industrial Engineering Department, Abu Dhabi University, Abu Dhabi 111188, United Arab Emirates
Sayed M. ElDin: Center of Research, Faculty of Engineering & Technology, Future University in Egypt, New Cairo 11835, Egypt

Energies, 2022, vol. 15, issue 19, 1-13

Abstract: The computational modeling of metal oxide clusters for photovoltaic application is carried out by using density functional theory. The structural and electronic properties of heteronuclear (TMFeO 3 ) x molecular clusters (where x = 2, 4, 8 and TM = Sc, Ti, Fe) are investigated in detail. The physical parameters such as energy gap, formation energy, binding energy, and stability are determined. The computed values and trends in electronegativity (χ), chemical potential (μ), hardness (η) and softness (S), positions of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO), and HOMO-LUMO gap with varying cluster sizes are discussed. The iso-surface plots with relaxed structure related to the frontier MOs are described to shed light on the charge transfer mechanism. In the entire series of the studied clusters, the computed gap of (Fe 2 O 3 ) 8 was found minimal and thus suitable for red light absorption, whereas (TiFeO 3 ) 2 exhibited a maximum gap which shows potential for blue light absorption. The clusters exhibiting different values of the gap are found suitable to absorb the solar radiation. HOMO and LUMO position with their energy differences in the clusters are found compatible for applications in photocatalytic and photovoltaic applications. The observed trend in the computed parameters points to the potential of the simulated materials for application in a TiO 2 -based semiconducting photoanode to harvest sunlight.

Keywords: clusters; HOMO; LUMO; DFT; photoanode (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
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