研究目的
Designing and reporting new organic donor-π -acceptor molecules based on thienopyrazine to evaluate their impacts on the electronic and photovoltaic properties for organic photovoltaic device applications.
研究成果
The calculated geometric properties were compatible with experimental values; this refers to the method that is used for the relaxation of all studied molecules that is a convenient and steady method. The HOMO, LUMO level, and energy gap were well controlled by the acceptor strength. It has been found that the range band gaps (2.410-1.985) eV within the semiconductor, making a correspondence to the solar spectrum of the absorption energy and wave length. In addition, the values of Voc range (1.203- 1.706)eV in the state of PCBM, 1.073-1.576eV in the case PC70BM and1.003-1.506 eV in the case TiO2; these values are enough for a possible efficient electron injection. Moreover, LHE is the efficiency of dye to response the light. The high LHE was 0.917 for molecular M7. Further, the UV–Vis. absorption properties are maximized in the range of 682.872–471.121 nm. An another result is that the acceptorsstrength andsthe stableegeometry are meaningfully contributing to the electroniccfeatures of alternatingsdonor-acceptor conjugated copolymers. Finally, the quantum calculations processes can be applied to calculate the electronic properties on other molecules, and additional to design new materialssfor organicssolar cells applications.
研究不足
The study is theoretical and based on computational methods, which may not fully capture all practical aspects of photovoltaic device applications. Experimental validation is needed to confirm the findings.
1：Experimental Design and Method Selection:
The calculations and designs of all π -conjugated molecules series have been implemented via the Gaussian 09 package with the Gauss View 5.0.8 programs in the gas phase. The relaxed structures and electronic structure of compounds were calculated through taking the DFT at the three parameters (B3LYP) hybrid functional 'Lee-Yang-Parr' with a 6-31G (d,p) basis sets for all atoms in the ground state. The excited states properties, oscillator strengths and excited transition states structures were in relations of excitation transitions between the occupied and virtual orbitals of the new molecules structures investigated through the time dependent DFT.
2：8 programs in the gas phase. The relaxed structures and electronic structure of compounds were calculated through taking the DFT at the three parameters (B3LYP) hybrid functional 'Lee-Yang-Parr' with a 6-31G (d,p) basis sets for all atoms in the ground state. The excited states properties, oscillator strengths and excited transition states structures were in relations of excitation transitions between the occupied and virtual orbitals of the new molecules structures investigated through the time dependent DFT.
Sample Selection and Data Sources:
2. Sample Selection and Data Sources: Eight π -conjugated molecules design based on thienopyrazine by using density function theory (DFT), where introduced different electron side groups to examine their effects on the properties and electronic structure of new compounds.
3：List of Experimental Equipment and Materials:
Gaussian 09 package, Gauss View 5.0.8 programs.
4：8 programs.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The calculations showed that there are no founding imaginary frequencies; this means that the relaxed geometries are energy minima. The virial ratio (-V/T) lies in the experimental value for hydrogen atom (2.0032).
5：0032).
Data Analysis Methods:
5. Data Analysis Methods: 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.
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