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صفحه اصلی
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بیست و نهمین کنفرانس شیمی آلی ایران
A DFT/TD-DFT Investigation on the Efficiency of Dyes Based on Phenazine as a Dye-Sensitized Solar Cell Light-Absorbing Material
نویسندگان :
Shabnam Jahanbani korabbaslo ( دانشگاه تبریز ) , Rahim Ghadari ( دانشگاه تبریز )
کلید واژه ها :
Dye-sensitized solar cells،Opto-electronic property،DFT
چکیده مقاله :
The electronic structures and photophysical properties of phenazine derivatives have been studied. In this work, all computations were done with the Gaussian 09 package was used as a graphical interface [1]. The ground state geometry of all the synthesized structures is optimized by density functional theory (DFT) along with the correlation functions of B3LYP (Becke-Lee-Yang-Parr) and 6-31G (d) as the basis set at gas phase [1, 2]. In the following, since the absorption phenomenon is to time-dependent, to obtain the absorption properties in dimethylformamide solvent of time-dependent-DFT (TD-DFT) study was used [1, 2]. Therefore, some of the important parameters such as (HOMO/LUMO) shape and energy level, gap bad energy (Egap), absorption spectrum, oscillator strengths (OS), vertical excitation energy (Eex), main transition (MO), molecular electrostatic potential (MEP) maps, and photovoltaic parameters like open-circuit voltage (Voc) employing DFT and TD-DFT methods in the theory level of theory B3LYP/6-31G(d) were studied and investigated [1, 2].
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