د. فائق عبدالله محمد التميمي

In the present work, geometries, electronic structures, photovoltaic and optical properties have been carried out on a series of structures formation of phthalocyanine and Titanylphthalocyanine dyes, which are replaced by several subgroup. A density functional theory (DFT) approach together with hybrid function (B3LYP) at SDD basis set was used for the ground state properties in the gas phase. The time-dependent density functional theory (TD-DFT)/ B3LYP was used to investigate the excitation properties of new dyes and analyzed the trends in their optical and redox characteristics. Theoretical principles of HOMO and LUMO energy levels of dyes is requisite in analyzing organic solar cells, thus, HOMO, LUMO levels, open circuit voltage, energy gap, light harvestings efficiency, electron regeneration and electron injection have been calculated and discussed. The outcome of the efficiency, the considered dyes explain absorption energy and wavelength properties that correspond to the solar spectrum requirements. According to results, all the considered materials have a good property and possibility of electron injection procedure from the dyes to conduction band of TiO2, PC60BM or PC60BM. As a result, the molecular changes affect the electronic properties of dye molecules for solar cells. Also, a study of new dyes sensitizers showed that designed materials will be excellent sensitizers. Theoretical designing will prae a way for experimentalists to synthesize the efficient sensitizers for solar cells clearer.

In present search, we report theoretical analysis by using DFT (TD-DFT)-B3LYP with 6-31G (d, p) level on the geometries, optoelectronic and absorption characteristics of novel a series of the donor-π-acceptor dyes. Their π-conjugated bridge is based on the thiophene, benzene, pyridine, and pyrazine, the thieno [2,3-b] indole was used as an electron donor (D) and the acid 2-cyanoacrylic was used as an electron acceptor (A) group. The theoretical information of the electronic structures such as energy levels (HOMO and LUMO) and energy gap of the molecules is based on study the dyes in organic solar cells. Consequently the energy levels, energy gap, photovoltaic properties, quantum chemical and absorption parameters of all the dyes have been computed and reported. The calculations show that the dyes under study can theoretically be good photosensitizers in DSSCs. Also, the results show that the LUMO levels of all dyes design lie over the conduction band (Ecb) of the semiconductors TiO2 (or PC70BM) likewise the HOMO levels lie under the decrease potential vitality of the (electrolytes) comparing to ability of electron transfer from the molecular dye excited state to TiO2 (or PC70BM) and chargeerenewal after photo-oxidation process, separately.

In this study, a series of donor-π-acceptor systems were designed by introducing different π-bridges as functional groups. The geometric, electronic, quantum chemical, photovoltaic and absorption properties were investigated by the density functional theory (DFT) and time dependent-DFT method to approve which dyes show a good performance dye-sensitised solar cells. The six derivatives of organic D-π-A structures were studied, based on methyl substituted benzodithiophene as the donor group and ortho-fluorine-substituted phenyl, with cyanoacrylic acid as electron acceptor group with different π-bridges. The results expose that the introduction of the different π-bridge are more promising for formation of organic dyes with D-π-A arrangement. Also, the results found that the all dyes have better open circuit photovoltage, better light-harvesting efficiencies, higher electron injection efficiency and excellent photovoltaic efficiency. Therefore, these properties suggest that these new materials behave as better applicants and synthesis of photo-efficient dyes for sensitisers in DSSCs

In the current search, we have reported the theoretical analysis by utilizing DFT (TDDFT)-B3LYP at 6-31G (d, p) level on the geometries, optoelectronic and absorption characteristics of novel series of the donor-π-acceptor dyes. The π-conjugated bridge is based on the thiophene, benzene, pyridine, and pyrazine; the thieno [2,3-b] indole has been used as an electron donor (D) and theeacida2-cyanoacrylic has been used as an electron acceptor (A) group. The theoretical information of the electronic structures, such as energy levels (HOMO and LUMO) and energy gap of the molecules, is based on studying the dyes in organic solar cells. Consequently, the energy levels, energy gap, photovoltaic properties, quantum chemical and absorption parameters of all the dyes have been computed and reported. The calculations show that the dyes under study can theoretically be good photosensitizers in DSSCs. Moreover, the results indicate that the LUMO levels of all dyes design lie over the conduction band (Ecb) of the semiconductors TiO2 (or PC70BM) likewise the HOMO levels lie under the decrease potential vitality of the I −/I3 − (electrolytes) in comparison to the ability of electron transfer from the molecular dye excited state to TiO2 (or PC70BM) and chargeerenewal after photo-oxidation process, separately

DFT method was used to investigate the conductivities and thermoelectric properties for platinum metal complexes. The results were showed the type of ligands in the molecular complexes, which play a significant role in electrical and thermal properties calculations. The contact of the molecule with the electrodes along the plane of the molecule was given the molecule high ability to appear high conductance. Therefore, nitrogen atom in pyridyl rings that contacts with gold electrodes is more effective than the sulfur atoms. These molecules exhibit various conductance profiles, low conductance can be identified by molecule 1, and a higher conductance by molecule 4. We showed the molecule in the perpendicular to gold electrodes, and the presence of nitrogen atom in the position of contact with leads in place of sulfur gave the molecule high ability to an electron transfer.

In the current study a ruthenium (II) metal complex [Ru(bpy)2(H2saltsc)]+(bpy= 2,2’-bipyridine) (2saltsc=salicylaldehyde thiosemicarbazone) was investigated using DFT/B3LYP with different basis sets. The results showed that the geometric properties a good agreement with experimental data. Three metal complexes were designed and suggested as new isotopes of the ruthenium metal complex. The energy gab of the new ruthenium metal complexes were in the range 0.7034 to 0.7644 eV, this value makes the ruthenium metal complexes have applications lie in the semiconductor region. The calculations obtained that the compound A4 has a smaller energy gab and high molecular polarizability, also more active to interact with other molecules or species than the compounds A1, A2 and A3 according to the quantum chemical parameters. In addition, the highest fraction of electrons transferred is connected with the best inhibitor, while the least fraction is related to the inhibitor that has the least inhibition efficiency. In general, the results showed that the ruthenium metal complexes have high ability to interact with other species or molecules such as DNA and cells of cancer.

Electronic structures of three suggested aluminum metal complexes are relax using SDD-B3LYP/DFT method. The structural parameters and energies were calculated for each complex. The excitation energy of the complex was obtained by using the TD-DFT/B3LYP method with SDD basis sets. EHOMO, ELUMO and LUMO-HOMO energy gap, global hardness and softness were calculated to predict the chemical activity of the complexes. That results showed the aluminum metal complexes play a significant rule such as catalysts in many chemical reactions as in polymerization processes.

The electronic, redox and photoelectrical properties of the novel series dyes are designed based on ethyl red dye as material sensitizers of dye sensitized solar cells. The ground and excited state characteristics of the all dyes before and after absorbed on TiO2 have been investigated using the DFT and TDDFT-B3LYP methods with 6-31++G (d,p) on a separate dye and Lanl2DZ basis set for a complex system containing the dye-oxide couple (Ti(OH)3H2O). The results for the geometers, total dipole moment, open circuit voltage, highest occupied molecular orbital (HOMO) level, lowest unoccupied molecular orbital (LUMO) level and their distribution, energy gaps, have been analyzed. Furthermore, the analysis of the absorption process of the dyes on the model (Ti(OH)3H2O) has reported the electron injection from the dyes to TiO2 surface. In general, the calculation indication of all dyes in the present study show excellent photoelectric conversion efficiency and can be potentially good photosensitizers in DSSC in comparison with ethyl red dye. Additionally, there is a possibility the electron injection process occurrence from each studied dye to the conduction band of TiO2 and the subsequent regeneration. Therefore, these properties suggest that these new materials behave as better applicants for organic solar cells. Moreover, they provide the results of rational molecular design followed by a survey of photophysical properties to be used as a valuable reference for the synthesis of photo-efficient dyes for DSSCs.

In this paper design five novel materials conjugated compound based on thiadiazolothienopyazine with low band gaps by utilizing density function theory (DFT). Diverse electron terminal groups were presented to check and report their impact on the electronic properties of molecules. The results showed that the geometrical properties of the studied molecules are in good agreement with the experimental value, also they found conjugated molecules are more planar, which illuminates the effect of the π-conjugated system on the structure. The range energy gaps of the studied compounds were 0.616–0.873eV, and the new molecules have highest inhibition efficiency, where well controlled by the different electron side groups branched to the molecular. The calculated properties of the new materials that have been designed are shown to be good applicant for organic solar cells.

Abstract.In this work, new organic donor-π-acceptor molecules based on thienopyrazine is designed and reported. Diverse side based electron groups were presented to evaluate their impacts on the electronic and photovoltaic properties. The calculations of ground state were done by employing the DFT-B3LYP/6-31G(d,p) and the TD-DFT method for the excitation properties of the produced molecules. The results indicated that the “HOMO” and “LUMO” level are slightly changed and this suggests that there are different structures, playing important roles in improving the electronic and photovoltaic properties and in improving the electron accepting ability. The attained values of band gap together with the open circuit voltage are parameters that can be manipulated to improve the quality of solar cell applications. Moreover, the results showed that these molecules can be used for a solar cell as organic sensitizers due to probability of the electron injection process from the molecules to the conduction band of PC60BM, PC70BM or TiO2, in addition to the help of the compounds in designing more effective functional photovoltaic organic materials.

Electronic structure of vanadium tetrachloride di-hydroxyl metal complex is relax by using SDD-B3LYP/DFT method. The structural parameters and stretching frequencies were calculated for the complex. The excitation energy of the complex was obtained by using the TD-DFT/B3LYP method with SDD basis sets. Frontier orbitals (EHOMO and ELUMO), LUMO-HOMO energy gap, global hardness and softness were calculated to predict the activity of the complex. From the calculations of the quantum chemical parameters, vanadium tetrachloride di-hydroxyl metal complex has small energy gap with high activity to interact with enzymes.

Three aluminum metal complexes were suggested as Ziegler-Natta catalysts and studied theoretically at the ground and excited states. Becke’s three parameter exchange with Lee, Yang, and Parr correlation functional) density functional theory and SDD (Stuttgart Dresden triple zeta ECPs (Effective-Core Potential))basis sets calculations were employed to study the electronic structure and IR-spectra of the complexes. Time dependent of DFT method is used to calculate the excitation energies and electronic transitions for each complex. The results of density of state(DOS) and the distribution of HOMO and LUMO showed these complexes are good suggestion to play role for polymerization processes as catalysts. Theresults showed that the excitation energies lie in the UV-Vis region.

Becker three parameters Lee-Yang-Par-density functional theory (B3LYP-DFT) method was used together with Stuttgart/Dresden triple zeta ECPs (SDD) basis sets to study of the activity of some suggested platinum metal complexes according to the coordination for these metal complexes. The results illustrate the bonds of the cis-platin are agree with those obtained from the experimental data. Also, it was demonstrated that all new suggested complexes have energy gap smaller than that for the cis-platin and they are more active than cis-platin due to their highly molecular polarizability these new platinum complexes have active sites to interact with Enzyme. The quantum chemical parameters calculations was suggest that platinum complexes have low global hardness compared with cis-platin, they are soft complexes and therefore they are active complexes to interact with other molecules or species. The new platinum metal complexes are more active in comparison with cis-platin.

Present work is a theoretical study of the structural and electronic properties of new five suggested platin metal complex isomers and compared with the reference cis-platin. The calculations are carried out using the Gaussian 09 package of programs by employing the B3LYP-SDD/DFT method. We showed the bonds of the cis-platin are agree with the experimental data, the change of the positions of the ligands in each metal complex leads to change the bonds due to the change of the coordination of each isomer. The results showed all the new five isomers have energy gap lower than that for the cis-platin due to different in both LUMO and HOMO. All the suggested isomers have new electronic applications with suitable energy gap, cis-platin has insulating behavior with large band gap. Also, we showed the suggested isomers have high ability to accepting an electron and become anions and they have high ability to interact with the surrounding species in comparison with the cis-platin. In the other hand, the new suggested isomers need small excitation energies to electron transfer due to high their electronic softness

Current work deals with the structural and electronic properties of the cis-platin by employing the B3LYP density functional theory with SDD basis sets at the Gaussian 09 package of programs. We showed a good relax was obtained for the cis-platin. The great contribution for constructing the molecular orbitals is due to the outer electrons in the platinum metal with few contributions from the p-orbitals of the ligands, cis-platin has insulating behavior. Also, the cis-platin has low electronic softness and it needs high excitation energy to electron transfer or to accepting an electron from the surrounding species.

In the domains of Astronomy and Geodesy, and according to the different hypotheses dependent on distribution of atmospheric condition , many versions of the computing formulae of Atmospheric refraction have been published, and a lot of versions of Atmospheric refraction tables have also come out to get important and more accurate information. In this study a new mathematical model has been proposed to calculate the Astronomic refraction by using least square fitting method and other mathematical approximations with utilizing data that was collected by the weather link station accompanying Kufa Astronomical Observatory, during the interval 1\5\2011 to 30\4\2012. In this model Astronomic refraction in arc sec, when: P in hPa, T in 0C , and the altitude in deg; also is applicable for altitude range 10 - 300, zenith angle from 600 to 900, in comparison with the previous Astronomic refraction models. Thus, the Astronomic refraction value, in arc sec, is presented at weather conditions T0=100C, P0=1005 hpa, and zenith angles 600,650,700,750,800,850 equals to 100.985, 122.504, 154.770, 208.515, 315.891, 637.192 respectively. The results obtained from the study have been compared with other researchers which was in perfect agreement.

Effect of different impurity concentrations that is added during the single crystal silicon solar cell manufacturing on the efficiency of cell has been studied and calculating the theoretical efficiency of the cell ( by using the electronic computer programme in visual basic language ), which varied between ( 0.007-3.827) % . The relationship between the impurity concentration and the input parameters in calculating the cell efficiency has been plotted and then plotted the relationship between these concentrations and the theoretical efficiency of this cell as well as noticing effect of other parameters on that efficiency and important notes and conclusions is achieved .

In this paper Yb170-176 even isotopes have been studies by the interacting boson model (IBM-1) to determine the nucleus shape by studying the surface potential energy using the equations of Hamilton function . In addition, the program IBMT-1 was used for evaluating the reduced transition probability B(E2). The obtained results for 170-176 Yb were reasonably in good agreement with the previous experimental and theoretical values . According to the IBM , It was found that these isotopes belong to the rotational region SU(3).

In this paper , 170-176 Yb isotopes have been studied by using interacting boson model (IBM-1) to determine energy levels and it was classified in two bands the ground state and bata band addition, the square of rotational energy and the moment of inertia values for 170-176 Yb were calculated and compared with the experimental data. The obtained results for 170-176 Yb were reasonably in good agreement with the experimental data .The attestations refer to this isotopes belong to the rotational limit SU(3)

In this paper Yb170-176 even isotopes have been studies by the interacting boson model (IBM-1) to determine the nucleus shape by studying the surface potential energy using the equations of Hamilton function . In addition, the program IBMT-1 was used for evaluating the reduced transition probability B(E2). The obtained results for 170-176 Yb were reasonably in good agreement with the previous experimental and theoretical values . According to the IBM , It was found that these isotopes belong to the rotational region SU(3).

In this work, the energy levels and reduced electric transition for 182W isotope had been studied using interacting boson model-1. Also, the nucleus shape was determined through studying potential energy surface; the square of rotational energy and the moment of inertia were calculated. In the present research , the spin and parity was found for some energy levels which not determined practically , such as the levels (1.6234 , 1.9592 , 1.7563) MeV with spin and parity

المشاركة ببحث في المؤتمر الدولي السادس لبحوث النانوتكنلوجي والمواد المتقدمة وتطبيقاتها للفتره من may 2-3/ 2018 2-3

تمت المشاركة في المؤتمر الدولي المقام في هنكاريا(8th International Conference on “Advances in Engineering and Technology” (AET-17)) من خلال البحث الموسوم(Structural and Electronic Properties of New Platinum Metal Complex Isomers: B3LYP-SDD/DFT Calculations)