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Optical and Quantum Electronics

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01.01.2023

A TD-DFT study of optical properties of TiSiO₄ clusters

verfasst von: Abdul Majid, Amber Batool, Qurat-ul-Ain Sandhu, Mohammad Alkhedher, Sajjad Haider, Muhammad Saeed Akhtar

Erschienen in: Optical and Quantum Electronics | Ausgabe 1/2023

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Abstract

Time-Dependent Density functional based calculations were performed to investigate the electronic and optical properties of Ti₂O₄, Si₂O₄, and hybrid clusters TiSiO₄. The Excitation and Circular Dichroism spectra of the clusters were calculated using B3LYP and GGA-PBE exchange-correlation functionals implemented in ADF code. The allowed singlet type transitions involved were studied for the clusters. It was revealed that the Excitation and CD spectra of Ti₂O₄ as well as Si₂O₄ clusters were found in UV region but shifted towards the visible and IR region in the case of TiSiO₄ hybrid clusters. The hybrid clusters TiSiO₄ are found optically active in the visible region and offer appealing catalytic properties that predict the possible usage in device grade applications. There is a possibility to tune the energy levels, orbital interactions and HOMO-LUMO gap which indicates possible usage in high k-dielectric applications in MOSFETs, semiconducting electronic devices, solar cells, and electrochemical devices. The hybrid cluster shows reasonable chiroptical properties which point towards its candidature for chiral compounds.

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Titel: A TD-DFT study of optical properties of TiSiO4 clusters
verfasst von: Abdul Majid
Amber Batool
Qurat-ul-Ain Sandhu
Mohammad Alkhedher
Sajjad Haider
Muhammad Saeed Akhtar
Publikationsdatum: 01.01.2023
Verlag: Springer US
Erschienen in: Optical and Quantum Electronics / Ausgabe 1/2023
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI: https://doi.org/10.1007/s11082-022-04111-x

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