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

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

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<sub>3</sub>)<sub>x</sub> molecular clusters (where x = 2, 4, 8 and TM = Sc, Ti,...

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Bibliographic Details
Main Authors: Abdul Majid, Sidra Arif, Tariq M. Younes, Mohammad Alkhedher, Sayed M. ElDin
Format: Article
Language:English
Published: MDPI AG 2022-10-01
Series:Energies
Subjects:
clusters
HOMO
LUMO
DFT
photoanode
Online Access:https://www.mdpi.com/1996-1073/15/19/7253

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