A Comparative Study of DFT and Experimental Investigations for Exploring the Effect of Ti Doping on the Electronic, Structural, and Optical Properties of Cu2O

Muhammad Kamran Tahir Malik, M. Fakhr-e-Alam,Farman Ullah,Shahid M. Ramay,Murtaza Saleem

PHYSICA B-CONDENSED MATTER（2024）

Govt Coll Univ | Univ Warmia & Mazury | King Saud Univ | Lahore Univ Management Sci LUMS

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Abstract

The current study presents the influence of Ti doping on the electronic, structural, and optical properties of Cu2O. The investigation employs a comparative approach, integrating theoretical calculations using density functional theory and experimental outcomes. Density of states spectra depicted the maximum contribution of Cu-d and O-p in the valence band, whereas Ti-d states filled the conduction band. Structural changes induced by Ti doping, including variations in peak intensity, crystallite size, and defects were examined in detail by X-ray diffraction analysis. The field emission scanning electron microscopy described grain morphology significantly changing upon Ti doping. Optical properties were scrutinized to determine variations in optical parameters. For both un-doped and Ti-doped Cu2O, the experimentally measured band gap was found to be decreased, ranging from 2.05 eV to 1.69 eV. The comparative studies enable a valuable understanding of the effectiveness of Ti doping in modifying the properties of Cu2O.

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Key words

Thin films,DFT,Electronic properties,Optical properties,Spin coating

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