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

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