Synthesis, DFT calculations, spectroscopic and photovoltaic of the novel N″, N‴-bis[(4,9-dimethoxy-5-oxo-5H-furo[3,2-g]chromen-6-yl)methylidene] thiocarbonohydrazide (BFCMT) and its photodiode application
Magdy A. Ibrahim; Farag, AAM; abdel halim, shimaa; Roushdy, N; El-Gohary, NM;
Abstract
Condensation reaction of 6-formylkhellin (1) with thiocarbohydrazide in 2:1 M ratio afforded the novel N″, N‴-bis [(4, 9-dimethoxy-5-oxo-5H-furo [3,2-g]chromen-6-yl) methylidene]thiocarbonohydrazide (BFCMT) and its electronic absorption spectrum was interpreted by TD-DFT calculations. The electronic transition is direct allowed with onset and fundamental energy gaps of 1.06 and 3.36 eV, respectively. The estimated optical constants were applied to evaluate the optical transition type as well as the effective optical parameters. The current density-voltage characteristics of BFCMT/p-Si heterojunction at 300 K in dark and under illumination of 100 mW/cm showed rectifying characteristics. The capacitance-voltage characteristic parameters under illumination showed a reduction in the built-in potential and increasing the active carrier concentration. The loaded J–V characteristics of BFCMT/p-Si heterojunction under illumination were investigated and showed a remarkable power conversion efficiency of 0.83% without consideration of the refection correction or losses from the upper electrode absorption.
Other data
Title | Synthesis, DFT calculations, spectroscopic and photovoltaic of the novel N″, N‴-bis[(4,9-dimethoxy-5-oxo-5H-furo[3,2-g]chromen-6-yl)methylidene] thiocarbonohydrazide (BFCMT) and its photodiode application | Authors | Magdy A. Ibrahim ; Farag, AAM; abdel halim, shimaa ; Roushdy, N; El-Gohary, NM | Keywords | FORMULATIONS;FT-IR vibrational analyses;UV-spectra;TD-DFT theoretical investigation;Photovoltaic characteristics;DENSITY-FUNCTIONAL THERMOCHEMISTRY;ELECTRONIC-ABSORPTION-SPECTRA;AMMI-VISNAGA FRUITS;SI HETEROJUNCTION;KHELLIN;FILMS;FUROCHROMONES;CONSTANT;PERFORMANCE | Issue Date | 2018 | Publisher | Elsiever | Journal | Journal of Molecular Structure | Volume | 1156 | Issue | 516 | Start page | 523 | ISSN | 0022-2860 | DOI | 10.1016/j.molstruc.2017.11.110 | Scopus ID | 2-s2.0-85042304058 | Web of science ID | WOS:000425075900060 |
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paper 4 ala.pdf | 1.1 MB | Unknown | View/Open |
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