scholarly journals GEOMETRIC and ELECTRONIC PROPERTIES of OLIGOMERS BASED ON LUORINATED THIOPHENES and 1H-PHOSPHOLES: N- VERSUS P-TYPE MATERIALS

2010 ◽  
Vol 13 (2) ◽  
pp. 28-44
Author(s):  
Nguyen Tran Nguyen Pham ◽  
Quan Phung ◽  
Khung Moc ◽  
Thanh Tho Bui ◽  
Tho Minh Nguyen
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Dft Method ◽  
Excitation Energies ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Homo And Lumo ◽  
Reorganization Energies ◽  
P Type ◽  
Geometric And Electronic Properties

A series of oligothiophenes and novel oligophospholes, consisting of fluorinated and perfluoroarene-substituted structures, were investigated by using density functional theory (DFT) method. The study focused on the geometrical structures and electronic properties. The degree of -conjugation in the neutral oligomers was studied by different approaches including analysis of predicted Raman spectra. The character of the charge carrier of the new substituted oligomers, either electron (n-type doping) or hole (p-type doping) transport, was predicted by comparing their properties, including the HOMO and LUMO energies, excitation energies, and reorganization energies, with those of their non-substituted parent oligomers. The DFT results are consistent with the available experimental data on the oligothiophenes for both geometries and conductivity properties. The results strongly suggest that an effective way of designing new materials with n-type conductivity is to introduce electron-withdrawing groups into the oligomer backbone. Interesting results were also obtained for oligomers based on 1H-phospholes, which are predicted to have interesting properties as new semiconductor materials..

scholarly journals Simulation Study of Structural and Electronic Properties for Adducts complexes of Bis(Acetylacetonato)oxoVandium (IV) with 4-(Para-substituted phenyl)-1,2,3-Selenadiazole

2021 ◽  
Vol 2063 (1) ◽  
pp. 012002
Author(s):  
Dalal H Alsawad ◽  
Ali A Al-Riyahee ◽  
Ali J Hameed
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Lowest Unoccupied Molecular Orbital ◽  
Reorganization Energies ◽  
Cis And Trans ◽  
Optimized Geometries

Abstract A series of 4-(para-substituted phenyl)-1,2,3-selenadiazole adducts of [VO(acac)2] were studied by density functional theory (DFT) calculations. The 4-(para-substituted phenyl)-1,2,3-selenadiazole molecules have been selected to be bound with vanadium atom in [VO(acac)2] through Se, N2 and N3. The resulting adducts have been investigated in two geometries (cis and trans) in order to show the effect of such structural change on the electronic properties of the studied adducts. The optimized geometries, (binding and reorganization) energies and the spatial distribution of the highest molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the adducts are presented and discussed.

Theoretical study of the geometrical and electronic properties of Be2Mg+ n (n = 1–11) clusters

2019 ◽  
Vol 9 (7) ◽  
pp. 778-785 ◽  
Author(s):  
Ben-Chao Zhu ◽  
Zhang Yu ◽  
Wang Ping ◽  
Lu Zeng ◽  
Shuai Zhang
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Population Analysis ◽  
Dft Method ◽  
Mulliken Population ◽  
Functional Theory ◽  
Fragmentation Energy ◽  
Average Binding Energy ◽  
Ground State Structures

By using Density Functional Theory (DFT) method at the B3LYP/6-311G level, the structures, stabilities, and electronic properties of cationic Be2Mg+ n (n = 1–11) clusters have been systematically studied. The optimized geometry show that the ground state structures of cationic Be2Mg+ n (n = 1–11) clusters favor 3D structures except n = 1, 2. Furthermore, the average binding energy E b, the second-order energy differences Δ2E, the fragmentation energy Ef and the HOMO-LUMO energy Egap of the ground state of cationic Be2Mg– n (n = 1–11) clusters are calculated, the final results indicate that Be2Mg+6 and Be2Mg+9 clusters have a higher stability than other clusters. Additionally, the NCP, NEC and Mulliken population analysis reveal that the charges in cationic Be2Mg+ n (n = 1–11) clusters transfer from Mg atom to Be atoms, and strong sp hybridizations are presented in Be atoms of Be2Mg+ n clusters. Finally, the polarizability analysis indicates that the nuclei and electronic clouds of clusters are affected by external field with the increase of cluster size.

Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives

2020 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Evgeni Kvasyuk ◽  
Aliaksei G. Sysa ◽  
Radwan Alnajjar ◽  
...  
Keyword(s):  
Density Functional ◽  
Antioxidant Properties ◽  
Geometry Optimization ◽  
Dft Method ◽  
Oscillator Strengths ◽  
Equilibrium Geometry ◽  
Pyrimidine Derivatives ◽  
Excitation Energies ◽  
Solvent Water ◽  
Homo And Lumo

: In this research, the four pyrimidine derivatives have been studied by using density functional theory (DFT/B3LYP/6-31G*) in solvent water for the first time. After quantum-chemical calculations, the title compounds have been synthesized. The electronic spectra of the new derivatives in a solvent water were performed by time-dependent DFT (TD-DFT) method. The equilibrium geometry, the HOMO and LUMO orbitals, MEP, excitation energies, natural charges, oscillator strengths for the molecules have also been calculated. NBO analysis has been calculated in order to elucidate the intramolecular, rehybridization and delocalization of electron density. These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds. Antioxidant properties of the title compounds have been investigated and discussed.

The theoretical investigation of the opto-electronic properties of designed molecules having 2-(2-Methylene-3-oxo-indane-1-ylidene)malononitrile as end-capped acceptors

2020 ◽  
Vol 235 (6) ◽  
pp. 785-804
Author(s):  
Amina Tariq ◽  
Hina Ramzan ◽  
Syed Waqas Ahmad ◽  
Ijaz Ahmad Bhatti ◽  
Maryam Ajmal ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Visible Region ◽  
Potential Surfaces ◽  
Functional Theory ◽  
Photovoltaic Application ◽  
High Ionization ◽  
Donor Acceptor ◽  
Electron Transportation ◽  
Reorganization Energies

Abstract Five acceptor-donor-acceptor molecules having different core units with 2-(2-Methylene-3-oxo-indane-1-ylidene)malononitrile as end capped terminal acceptor unit were designed. The ground state geometries and electronic properties were calculated by using density functional theory (DFT) at MPW1PW91/6-31G(d,p) level of theory. The absorption spectra were computed by using time dependent DFT at MPW1PW91/6-31G(d,p) level of theory. The designed molecules have broad absorption range in visible region. M3 shows relatively lower band gap so that having high light harvesting efficiency (LHE). The molecules consider as better hole blocking materials in term of high ionization potentials. The reorganization energies calculation of M1, M2 and M4 manifests that these molecules are the optimal candidate for electron transportation. High value of Voc has been observed for molecules which would favorably contribute in power conversion efficiency. M1, M2, M4 and M5 are more stable in terms of absolute hardness and electrostatic potential surfaces. All molecules show good opto-electronic properties in the aspect of their use in photovoltaic application.

A Density Functional Theory Study on the Structures and Electronic Properties of XAln (X = Br, I; n = 3–15) Clusters

2019 ◽  
Vol 74 (2) ◽  
pp. 121-129 ◽  
Author(s):  
Ming Hui ◽  
Qing-Huai Zhao ◽  
Zhi-Peng Wang ◽  
Shuai Zhang ◽  
Gen-Quan Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Chemical Hardness ◽  
Geometrical Structures ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractThe effects of halogen element X (X = Br, I) doping on the geometrical structures and electronic properties of neutral aluminium clusters are systematically studied by utilising the density functional theory calculations. The structures of X-doped clusters show the three-dimensional forms with increasing atomic number except for n = 3 and X (X = Br, I) atom prefer to occupy the surface site of the host Aln clusters. BrAl7 and IAl7 clusters are the most stable geometries. The HOMO-LUMO energy gap and chemical hardness show an odd–even alternative phenomenon. The charges always transfer from the Al atoms to the X (X = Br, I) atom. Finally, the dipole and polarisability are discussed.

scholarly journals Designing small organic non-fullerene acceptor molecules with diflorobenzene or quinoline core and dithiophene donor moiety through density functional theory

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Ghulam Bary ◽  
Lubna Ghani ◽  
Muhammad Imran Jamil ◽  
Muhammad Arslan ◽  
Waqar Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Band Gap ◽  
Gas Phase ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Excitation Energies ◽  
Functional Theory ◽  
Reorganization Energies ◽  
Donor Moiety

AbstractThe non-fullerene acceptors A1–A5 with diflourobenzene or quinoline core (bridge) unit, donor cyclopenta[1,2-b:3,4-b′]dithiophene unit and 2-(2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile as acceptor unit with additional phenyl, fulvene or thieno[3,2-d]pyrimidinyl 5-oxide groups have been designed through DFT calculations. The optimization of molecular geometries were performed with density functional theory (DFT) at B3LYP 6-31G (d,p) level of theory. The frontier molecular orbital (FMO) energies, band gap energies and dipole moments (ground and excited state) have been calculated to probe the photovoltaic properties. The band gap (1.42–2.01 eV) and dipole moment values (5.5–18. Debye) showed that these designed acceptors are good candidates for organic solar cells. Time-Dependent Density Functional Theory (TD-DFT) results showed λmax (wave length at maximum absorption) value (611–837 nm), oscillator strength (f) and excitation energies (1.50–2.02 eV) in gas phase and in CHCl3 solvent (1.48–1.89 eV) using integral equation formalism variant (IEFPCM) model. The λmax in CHCl3 showed marginal red shift for all designed acceptors compared with gas phase absorption. The partial density of states (PDOS) has been plotted by using multiwfn which showed that all the designed molecules have more electronic distribution at the donor moiety and lowest at the central bridge. The reorganization energies of electron (λe) (0.0007 eV to 0.017 eV), and the hole reorganization energy values (0.0003 eV to − 0.0403 eV) were smaller which suggested that higher charged motilities. The blends of acceptors A1–A5 with donor polymer D1 provided open circuit voltage (Voc) and ∆HOMO off-set of the HOMO of donor and acceptors. These blends showed 1.04 to 1.5 eV values of Voc and 0 to 0.38 eV ∆HOMO off set values of the donor–acceptor bends which indicate improved performance of the cell. Finally, the blend of D1–A4 was used for the study of distribution of HOMO and LUMO. The HOMO were found distributed on the donor polymer (D1) while the A4 acceptor was found with LUMO distribution. Based on λmax values, and band gap energies (Eg), excitation energies (Ex), reorganization energies; the A3 and A4 will prove good acceptor molecules for the development of organic solar cells.

scholarly journals Simulation Study of Surface Transfer Doping of Hydrogenated Diamond by MoO3 and V2O5 Metal Oxides

Micromachines ◽  
2020 ◽  
Vol 11 (4) ◽  
pp. 433 ◽  
Author(s):  
Joseph McGhee ◽  
Vihar P. Georgiev
Keyword(s):  
Charge Transfer ◽  
Metal Oxides ◽  
Density Functional ◽  
Energy Levels ◽  
Dft Method ◽  
Functional Theory ◽  
Empirical Density ◽  
P Type ◽  
Semi Empirical ◽  
Enhanced Surface

In this work, we investigate the surface transfer doping process that is induced between hydrogen-terminated (100) diamond and the metal oxides, MoO3 and V2O5, through simulation using a semi-empirical Density Functional Theory (DFT) method. DFT was used to calculate the band structure and charge transfer process between these oxide materials and hydrogen terminated diamond. Analysis of the band structures, density of states, Mulliken charges, adsorption energies and position of the Valence Band Minima (VBM) and Conduction Band Minima (CBM) energy levels shows that both oxides act as electron acceptors and inject holes into the diamond structure. Hence, those metal oxides can be described as p-type doping materials for the diamond. Additionally, our work suggests that by depositing appropriate metal oxides in an oxygen rich atmosphere or using metal oxides with high stochiometric ration between oxygen and metal atoms could lead to an increase of the charge transfer between the diamond and oxide, leading to enhanced surface transfer doping.

Study on the Electron Excitation for Polychlorinated Dibenzo-P-Dioxins and Several Aromatic Substances by DFT Method

2011 ◽  
Vol 282-283 ◽  
pp. 17-20
Author(s):  
Yi Guo Su ◽  
Yue Meng ◽  
Yue Ban ◽  
Xiao Jing Wang
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Dft Method ◽  
Electron Excitation ◽  
Electronic Excitations ◽  
Excitation Energies ◽  
Functional Theory ◽  
Aromatic Molecules ◽  
Electron Spectra ◽  
Benzene Rings

The electronic excitations and electron absorption spectra of polychlorinated dibenzo-p-dioxins (PCDDs) were investigated by the time-dependent density functional theory (/DFT). The main spectral features were interpreted on the basis of the electronic structure of PCDDs by fully considering the possible interference of coexist organic molecules for the electron spectra. With the numbers of benzene rings in aromatic molecules increasing, the excitation energies decrease. The excitation energies of the compounds with three or four benzene rings (phenanthrene or fluoranthene) fall into the electronic transition regions of PCDDs. Therefore these compounds were not possible differentiate from the electron spectra of PCDDs. Furthermore, with the amounts of benzene rings extending to surpass three and four, the energies decease continuously and run beyond of the transition energy ranges of PCDDs. Thus the electron excitation energies of those aromatic molecules with three or four benzene rings were in the range of PCDDs, acting as the possible interferential substances for the detecting of PCDDs.

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