Issues

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2021

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vol. 19 /

Issue 3

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Hussein Hakim Abed, Ahmed Hashim, Mudar Ahmed Abdulsattar, Hayder M. Abduljalil
«Analysis and Characteristics of Nanostructures for Biomedical Applications »
0663–0671 (2021)

PACS numbers: 71.15.Mb, 78.30.-j, 78.40.-q, 78.67.Bf, 81.05.Zx, 85.60.Bt, 87.85.Qr

The cubic structures of zinc sulphide and ternary alloys from zinc, cadmium, and sulphide atoms at the nanoscale regime have been represented by nanostructures called tetramantane (Zn\(_{11}\)S\(_{11}\), Zn\(_{11-n}\)Cd\(_n\)S\(_{11}\) (n=1, …, 3)). The electronic properties: HOMO, LUMO, and HOMO–LUMO gap have been investigated. They were found as affected by cadmium concentrations and converge to practical results. Infrared and Raman spectra of ternary alloys referred to occur with shifting in maximum peak and appearing a new peak different from infrared and Raman spectra of nanostructure for zinc sulphide due to connecting between zinc, cadmium, and sulphide atoms. UV–Vis spectra for nanostructures have been examined; the maximum peak and the optical-edge absorption are shifted to lower energy. In addition, the width of peaks increase with increased quantity of cadmium atoms. From results, these nanostructures are suitable to be used in optoelectronics and biosensors for biomedical applications. Density functional theory and time-dependent density functional theory at the B3LYP level with SDD-basis functions are used. All the results are obtained by using the Gaussian 09 program.

Keywords: zinc sulphide, tetramantane, DFT/TDDFT

https://doi.org/10.15407/nnn.19.03.663

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