Improving the electron transport performance by changing side chains in sulfur-containing azaacenes: a combined theoretical investigation on free molecules and an adsorption system
| العنوان: | Improving the electron transport performance by changing side chains in sulfur-containing azaacenes: a combined theoretical investigation on free molecules and an adsorption system |
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| المؤلفون: | Songyan Feng, Jinglai Zhang, Xiao Pan, Keke Wen, Xugeng Guo, Wenpeng Wu |
| المصدر: | New Journal of Chemistry. 43:5414-5422 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2019. |
| سنة النشر: | 2019 |
| مصطلحات موضوعية: | Electron mobility, Chemistry, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Electron transport chain, Catalysis, 0104 chemical sciences, chemistry.chemical_compound, Electron transfer, Adsorption, Materials Chemistry, Thiophene, Physical chemistry, Density functional theory, 0210 nano-technology, HOMO/LUMO, Perovskite (structure) |
| الوصف: | Density functional theory and semi-classical Marcus electron transfer theory were employed to investigate the electron transport properties of a sulfur-containing azaacene molecule 10,14-bis(5-(2-ethylhexyl)thiophen-2-yl)dipyrido[3,2-a:20,30-c][1,2,5]thiadiazolo[3,4-i]phenazine (TDTP), which has been proved to have high performance as an electron transport material in inverted perovskite solar cells in a previous experiment. By changing thiophene rings in both side chains to thiazole/benzene rings, two new compounds TDTP-I and TDTP-II were designed. It has been found that both new compounds have lower HOMO and LUMO energy levels and higher electron mobilities than TDTP. In particular, compound TDTP-II has the highest electron mobility among the three. Furthermore, the adsorption properties of TDTP/TDTP-II adsorbed on perovskite (110) surface systems are also studied. It has been shown that TDTP-II has a more negative adsorption energy than TDTP. So our designed compound TDTP-II is expected to be a potential electron transport material in inverted PSCs and changing the side chains could be a feasible way to improve the electron transport properties. |
| تدمد: | 1369-9261 1144-0546 |
| DOI: | 10.1039/c8nj06408c |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::2562c77e2bce4cda2f5f936021111774 https://doi.org/10.1039/c8nj06408c |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi...........2562c77e2bce4cda2f5f936021111774 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13699261 11440546 |
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| DOI: | 10.1039/c8nj06408c |