Novel synthesis, structure characterization, DFT and investigation of the optical properties of diphenylphosphine compound/zinc oxide [DPPB+ZnO]^C nanocomposite thin film

ABSTRACT

A novel synthesis of 1-(diphenylphosphanyl)-2-((diphenylphosphanyl)methyl)-3-methylbut-2-en-1-one nanostructure thin film [DPPB]^TF was doped with zinc oxide nanoparticles [ZnO]^NPs to study the optical properties of [DPPB+ZnO]^C nanocomposite films. Different characterization techniques for [DPPB+ZnO]^C such as FTIR, XRD, SEM, TEM, UV-Vis and optical properties were used. SEM showed a good dispersion of zinc oxide nanoparticles [ZnO]^NPs on [DPPB]^TF film surface. The dielectric constant $\epsilon ()$ and optical conductivity $()$ properties increased and demonstrated wave-like performance with increasing [ZnO]^NPs ratio at hν range of 0.7–5.0 eV. Zinc content [ZnO]^NPs increases led to the formation of a wide variety of 3D-semiconductor networks within the [DPPBI]^TF film matrix, which increases optical conductivity. The optimization process was carried out utilizing DFT via two methods: CASTEP and DMol³. Application of Tauc’s equation and the single oscillator Wemple–Didomenico model on nanocomposite thin films (Experimental application). There is a decrease in ($E_g^{Opt}$) values after the formation of nanocomposite thin film with [ZnO]^NPs, indicating that ($E_g^{Opt}$) increases upon nanocomposite formation with [ZnO]^NPs. The simulated FTIR, XRD, and optical properties by Gaussian software and CATSTEP are in significant agreement with the experimental study. The novel synthesized [DPPB+ZnO]^C nanocomposite thin film provides a good candidate for organic/inorganic heterojunction diode and solar cell applications.

KEYWORDS:

• [ZnO]^NPs
• E_g^opt
• [DPPB+ZnO]^C nanocomposite
• DFT
• structural and optical properties

Highlights

• Synthesis of 1-(diphenylphosphanyl)-2-((diphenylphosphanyl)methyl)-3-methylbut-2-en-1-one nanostructure thin film [DPPB]^TF.

• Fabrication [DPPB/ZnO]^C nanocomposite film via spin coating technique.

• Characterization of novel [DPPB/ZnO]^C by using FTIR, XRD, SEM, TEM and DFT & Gaussian modeling.

• The optical properties of UV spectrum of novel [DPPB/ZnO]^C computed and compared with simulated results.

• Novel [DPPB/ZnO]^C energy gap ($E_{Direct}^{Opt}$) value is 2.171 eV by using Tauc`s equation, which can be used as optical switching, organic photovoltaics and solar cells

Disclosure statement

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.