Structural, Electronic, and UV–Vis Properties for Cd11-nZnnTe11with (n = 0,2–5,11) Nanostructures: A DFT and TDDFT Study.

Autor:	Abed, Hussein H., Merdan, M., Abdulsattar, Mudar A., Abduljalil, Hayder M., Hashim, Ahmed
Předmět:	TIME-dependent density functional theory FRONTIER orbitals OPTOELECTRONIC devices NANOSTRUCTURES DENSITY functional theory
Zdroj:	Journal of Electronic Materials; Mar2023, Vol. 52 Issue 3, p2193-2200, 8p
Abstrakt:	Density functional theory (DFT) and time-dependent density functional theory (TDDFT) at the B3LYP (Becke's exchange functional and Lee, Yang, and Parr's correlation functional) level with SDD (Stuttgart/Dresden) basis functions are used to investigate the structural and electronic properties and UV–Vis spectra of Cd11-nZnnTe11 with (n = 0,2–5,11) nanostructures. We found that the binding energy and energy gap increase with increasing the concentration of the Zn atom. The lowest unoccupied molecular orbital (LUMO) level increases with decreasing Cd atoms and the charge distributions at the center of the nanocrystals, and vice versa for the high occupied molecular orbital (HOMO) level. Replacement of Cd atoms by Zn atoms, causes a shift of the UV–Vis spectra toward the UV region from 383.4 nm for Cd11Te11 to 345.6 nm for Zn11Te11. Therefore, the physical properties can be controlled by varying the compositions of the nanostructures that play a role in wide applications, such as photoelectronic devices, detectors, and sensors. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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