一种三苯氨类有机染料光电性能的理论研究

Theoretical study on photoelectric properties of a triphenylamine-based organic dye

在目前的工作中,我们理论设计了一个以三苯胺为电子供体、2,3-二乙基-5,8-二噻吩基吡啶并[3,4-b]吡嗪为π桥和氰基丙烯酸为电子受体的有机染料分子(TP01).运用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)计算方法,计算了TP01分子的基态结构和吸收光谱,计算得到的最大吸收波长为508 nm.此外,还构建了TP01在TiO_2上的吸附模型,研究表明TP01能够稳定地吸附在TiO_2表面上.采用可靠的理论模型,进一步评估了TP01的光电性能.计算得到的TP01的开路电压(V_(OC))为512 mV,短路电流密度(J_(SC))为19.47 mA·cm^(-2)、填充因子(FF)为0.80,光电转换效率(η)为8.02%,较高的光电转换效率表明TP01有望成为染料敏化太阳能电池中潜在的有机染料.

In the present work,we theoretically designed an organic dye(TP01)by using a triphenylamine group as electron donor,a 2,3-diethyl-5,8-di(thiophen-2-yl)pyrido[3,4-b]pyrazine group asπ-bridge and a cyanoacrylic acid as electron acceptor.Density functional theory(DFT)and time-dependent density functional theory(TD-DFT)computational methods were employed to investigate the ground-state geometric structure and absorption spectrum,and the maximum absorption wavelength is calculated to be 508 nm.In addition,the TP01-TiO2 adsorbed model was also constructed.It is found that the TP01 molecule can be stably adsorbed on the TiO2 surface.Finally,the photoelectric performance of TP01 was further estimated by means of reliable theoretical models.The power conversion efficiency(η)is evaluated to be 8.02%,along with an open-circuit voltage(VOC)of 512 mV,a short-circuit current density(JSC)of 19.47 mA·cm-2,and a fill factor(FF)of 0.80.Such high power conversion efficiency indicates that the TP01 molecule is a promising organic dye with potential application in dye-sensitized solar cells.