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Theoretical Study on the Use Cyano Acid Derivation as Electron Acceptors in Pelargonidin as Dye Compounds of Sensitized Solar Cells (DSSC)
摘要： The theoretical study of the use of cyano acid derivatives as electron acceptor groups in pelargonidin as a dye compound in sensitized solar cells (DSSC) was successfully carried out. Theoretical study was carried out with the purpose to determine the effect the addition of cyanoacrylic benzothiadiazole, cyanoacrylate, modification of cyanovinyl, and cyanocynamic as electron acceptors to the characteristics of pelargonidin as dye DSSC. The effect of modification is based on the parameters of bond length, spectra, molecular electron density, light harvesting efficiency (LHE), (VRP), and HOMO-LUMO energy. The molecular structure created using the Avogadro program, then optimized by DFT/TDDFT method using a base set 6.311G *. Based on the results of research on pelargonidin-benzothiadiazole cyanoacrylate is a better modification when compared with pelargonidin without modification or pelargonidin modified with other cyano acids. This modification is better modification based on parameters molecular electron density, HOMO-LUMO energy, (VRP), bond lengths, and spectra. Pelargonidin-benzothiadiazole cyanoacrylic electron density in LUMO conditions centred in benzothiadiazole cyanoacrylic, HOMO and LUMO energy of dye is -4.97856 eV & -2,56731 eV, VRP value 0.439, bond lengths 1.936 A, and spectra at wavelength 393-14 nm & 377-09 nm. Based on the light harvesting efficiency (LHE), pelargonidin without modification is the best modification with an LHE value 0.820.
关键词： Spectra,DFT,Pelargonidin,TDDFT,DSSC,VRP,Bond Length,Electron Acceptor,HOMO-LUMO,LHE
更新于2025-09-16 10:30:52
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Laser induced fano scattering, electron- phonon coupling, bond length and phonon life time of α-Fe2O3 nanostructure
摘要： We have extensively studied the laser-induced Fano scattering, electron- phonon coupling, bond length and phonon lifetime of α-Fe2O3 nanostructure prepared through simple co-precipitation method. A noticeable red shift and an asymmetry have been observed in the phonon modes of the prepared α-Fe2O3 nanostructure. The traditional assessment of asymmetric broadening and a red shift in the Raman spectra of nanomaterial was due to the quantum confinement effect. In the present investigation, the red shift and the asymmetry in phonon modes of α-Fe2O3 nanostructure have been studied on the basis of its heating effect and Fano interference between the discrete phonon and the laser-induced electron plasma in the nanomaterial. The observed asymmetrical factors of A1g(1) and Eg(4) phonon modes were positive and negative respectively and is seen to be decreasing with laser power. Laser-induced surface temperature of the material have been studied using the Stokes/anti-Stokes method. Bond lengths of the Fe-O molecules present in the α-Fe2O3 nanomaterial were increased and the calculated Fr?hlich interactions were decreased with laser energy.
关键词： heating effect,Surface temperature,Fano resonance,Raman spectroscopy,Bond length.
更新于2025-09-12 10:27:22
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Structural characterization determination of silicon nanocrystals embedded in amorphous silicon nitride matrix from the effect of the light scattering
摘要： In this work, we will study the elastic and inelastic light scattering by the silicon nanocrystals (Si-nc) embedded in amorphous silicon nitride matrix. Indeed, the photons are subjected to several modifications in terms of intensity, direction and wavelength when they interact with Si-ncs. The reflectance combined with photoluminescence (PL) and Raman spectroscopy are a very sensitive tool for probing the scattering light. Results show that the observed shift of the experimental PL peaks is attributed to the Raman scattering and the PL broadening peaks to the Rayleigh scattering. A novel method allowed the determination of both the core and the surface bond lengths of Si-nc was reported. The decrease of the Raman shift observed in structures containing Si-ncs is mainly due to the Si-nc curved surface, and it reflects the presence of silicon dangling bonds at the Si-nc interfaces.
关键词： Rayleigh scattering,Silicon nanocrystals,Silicon dangling bond,Raman scattering,Bond length,Silicon nanocrystal surface
更新于2025-09-10 09:29:36
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Simplified expressions for calculating Debye temperature and melting point of II-VI and III-V semiconductors
摘要： Simple empirical expressions between the Debye temperature and the bond length and also between the melting point and the bond length have been proposed. These formulas have been established for two groups of ANB8-N type binary semiconductors (groups: II-VI and III-V). A good correlation between the Debye temperature and the bond length and also between the melting point and the bond length is obtained. The minimum average percentage deviations in the present approach reveal that our model proves its identity and soundness compared to those of other author relations.
关键词： Melting Point,AII-BVI and AIII-BV Binary Compounds,Debye Temperature,Bond Length
更新于2025-09-04 15:30:14