Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)

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Shaima K. Abdulradha
https://orcid.org/0009-0005-4078-756X
Mohammed T. Hussein
https://orcid.org/0000-0002-6367-7807
Mudar Ahmed Abdulsattar
https://orcid.org/0000-0001-8234-6686

Abstract

The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured values. The density of state of the hybrid junction (Sn10O16/C24O6) increased because of the increased number of degeneracy states. Theoretical values of bonds for C=C, C=O, and Sn-O are equal to 1.33, 1.20 and 2.27 Å respectively, these bonds values are in good agreement with experimental values of bond length of 1.34 for the C=C bond, 1.23 for the C=O bond, and 2.3 for the Sn-O bond. . The spectroscopic properties, such as IR spectra have shown a peak which is comparable to longitudinal modes of GO and tin dioxide SnO2 at  (1582 and 690) cm-1, respectively.

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Abdulradha SK, Hussein MT, Abdulsattar MA. Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT). IJP [Internet]. 2023 Sep. 1 [cited 2024 Dec. 28];21(3):24-32. Available from: https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/1124

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