研究目的
To study the electronic and geometric properties of a novel conjugated polymer called r-PTTDPP50, which is formed from a derivative of diketopyrrolopyrrole (DPP), thiophene conjugated side chain and 2, 5-bis (trimethylstannyl) thiophene, for applications in the domain of organic electronics.
研究成果
The study concluded that the newly designed compounds M1, M2, M3, M4 and M5 possess a low bandgap, lower HOMO energy levels, UV-Vis absorptions, acceptable Voc and power conversion efficiency about 9%. Thus, these properties make them promising candidates for BHJ organic solar cells.
研究不足
The difference between the theoretical and experimental results can be attributed to the fact that computations have been performed using isolated molecule in the gaseous phase to attain theoretical results and in solid-state for experimental results.
1：Experimental Design and Method Selection:
The study used density functional theory (DFT) with several methods such as B3LYP, PBEPBE, B3PW91 and mPW1PW91 and the basis set 6-31G (d, p) to obtain the most appropriate method. The absorption properties were obtained by the CAM-B3LYP method.
2：Sample Selection and Data Sources:
The study focused on a novel conjugated polymer called r-PTTDPP50, formed from a derivative of diketopyrrolopyrrole (DPP), thiophene conjugated side chain and 2, 5-bis (trimethylstannyl) thiophene.
3：List of Experimental Equipment and Materials:
The calculations of the density functional theory (DFT) and time-dependent DFT were performed using the Gaussian09 package.
4：Experimental Procedures and Operational Workflow:
The geometry structures of neutral molecules were optimized and the HOMO, LUMO levels and Egap energy were determined. A study of the wavelengths and the corresponding oscillator forces was carried out using the TD-DFT method.
5：Data Analysis Methods:
The study analyzed the electronic transitions, the corresponding wavelengths and oscillator strengths using TD-DFT CAM-B3LYP-D3/6–31G(d,p) method and CAM-B3LYP-D3/6–31G(d,p).
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