Sun, Zhu-Zhu; Feng, Shuai; Ding, Wei-Lu; Peng, Xing-Liang; Guan, Jian; Zhao, Zhiqiang published an article in 2021. The article was titled 《Molecular design of dibenzo[g,p]chrysene-based hole-transporting materials for perovskite solar cells: A theoretical study》, and you may find the article in Synthetic Metals.Quality Control of Bis(4-methoxyphenyl)amine The information in the text is summarized as follows:
Designed with a steric twisted, π-conjugated dibenzochrysene (DBC) core and arylamine-based electron-donating side arms, four small mols. as hole-transporting materials (HTMs) are simulated with d. functional theory and Marcus theory of electron transfer. Our results show that, adding the fluorene moiety in auxiliary side arms and extending the π-conjugated structure can make the HOMO (HOMO) energy levels down-shifted. By tailoring of electron-donating side arms, the HOMO levels of designed HTMs range from -4.95 to -5.24 eV, which affords a chance for the interfacial energy regulation. Meanwhile, we also find that the suitable extension of π-conjugated side arms and the accessorial sulfur-sulfur interaction may be beneficial for promoting the intermol. electronic coupling. Coupled with the lower reorganization energy, the DBC-4 (7.08 x 10-1 cm2 v-1 s-1) displays the largest hole mobility. In addition, the better solubility can be expected for the DBC-4 due to the larger solvation free energy, whereas its stability may be somewhat lower. Adding thiophene unit in side arms makes the absorption spectra obviously red-shift. Overall, this work provides some useful clues for designing of high-efficient HTMs, and the DBC-4 is proposed as potential HTM. In the experiment, the researchers used many compounds, for example, Bis(4-methoxyphenyl)amine(cas: 101-70-2Quality Control of Bis(4-methoxyphenyl)amine)
Bis(4-methoxyphenyl)amine(cas: 101-70-2) is a diphenylamine derivative used as a chemical additive for cured rubber.Bis(4-methoxyphenyl)amine is highly toxic and may potentially induce chromosome abberation.Quality Control of Bis(4-methoxyphenyl)amine
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem