Effect of Meso-Submissions to Electronic Structure and Optical Properties of Ruffled Si Porphyrins Relatives

2014 ◽  
Vol 1028 ◽  
pp. 7-13
Author(s):  
Guo Jun Kang ◽  
Chao Song ◽  
Xue Feng Ren
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Electronic Structures ◽  
Density Functional ◽  
Carrier Transport ◽  
Frontier Molecular Orbital ◽  
Charge Carrier Transport ◽  
Functional Theory

A series of silicon (VI) porphyrins compounds with varying meso substitutions Si (TPP)Cl2 (where X=5,10,15,20-tetraphenylporphyrin), Si (TFP)Cl2 (X=5,10,15,20-tetrafluorenylporphyrin), Si (TQP)Cl2(X=5‚10‚15‚20-tetra (2,3,6,7-tetrahydro-1H,5H-benzo [ij] puinolizine) porphyrin),Si (TMP)Cl2(X=5,10,15,20-tetra (N,N-dimethylphenyl) porphyrin) have been investigated using density functional theory (DFT) to assess the influence of ruffled conformation on the electronic structures, frontier molecular orbital, charge carrier transport, electronic spectra. The electronic structures reveal that all these Si porphyrins display visible ruffling distortion, as the dihedral angle Cα2-N2-N4-Cα4 are ca. 30 ̊. And calculations confirm that ruffed distortion result in higher LUMO energies, lower EA values than corresponding planed Zn porphyrins, especial for similar λhole and λelectron values. These calculations suggest that the ruffled conformation bring about better charge injection and transport, which would broaden the application of distorted porphyrin in several different fields.

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

Electronic structures and optical properties of Ni-doped 4H-SiC: dispersion-corrected density functional theory investigations

2019 ◽  
Vol 6 (9) ◽  
pp. 095911 ◽  
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Xin Guo ◽  
Meng Chen ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory

Electronic Structure and Optical Properties of Charged Oligofluorenes Studied by VIS/NIR Spectroscopy and Time-Dependent Density Functional Theory

2006 ◽  
Vol 110 (12) ◽  
pp. 5984-5993 ◽  
Author(s):  
Silvia Fratiloiu ◽  
Ferdinand C. Grozema ◽  
Yoshiko Koizumi ◽  
Shu Seki ◽  
Akinori Saeki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Nir Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Electronic Structure and Optical Properties of Cu-Doped SnO2

2014 ◽  
Vol 716-717 ◽  
pp. 20-23
Author(s):  
Min Xu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Band Structure ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Reflectivity Spectrum

based on Density Functional Theory, we investigated the optical structures and the electronic properties of Cu doped SnO2with density of 12.5%, including band structure, the density of state (dos), Dielectric function and optical absorption spectrum. The results show that Fermi level access conduction band gradually with the doped density. It has enhanced the electrical and metal property of material. The peaks of reflectivity spectrum and absorption spectrum correspond density of state.

scholarly journals Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid

Surface ◽  
2021 ◽  
Vol 13(28) ◽  
pp. 84-93
Author(s):  
M. I. Terebinska ◽  
O. I. Tkachuk ◽  
A. M. Datsyuk ◽  
O. V. Filonenko ◽  
V. V. Lobanov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Distribution ◽  
Electronic Structures ◽  
Density Functional ◽  
Spiral Structure ◽  
Energy Gap ◽  
Conductive Polymer ◽  
Functional Theory ◽  
Method Of Density Functional

By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

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