Azaid Ahmed, Raftani Marzouk, Alaqarbeh Marwa, Kacimi Rchid, Abram Tayeb, Khaddam Youness, Nebbach Diae, Sbai Abdelouahid, Lakhlifi Tahar, Bouachrine Mohammed
Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University Moulay Ismail Meknes Morocco.
National Agricultural Research Center Al-Baqa 19381 Jordan
RSC Adv. 2022 Oct 26;12(47):30626-30638. doi: 10.1039/d2ra05297k. eCollection 2022 Oct 24.
Global energy consumption has increased due to population growth and economic development. Solar energy is one of the most important renewable energy sources for human consumption. In this research, four novel organic dyes (D2-D5) of the D-A-π-A structure based on triphenylamine (TPA) were studied theoretically using DFT and TD-DFT techniques for future usage as dye-sensitized solar cells (DSSCs). The effects of modifying the π-spacer of the reference molecule D1 on the structural, electronic, photovoltaic, and optical characteristics of the D2-D5 dyes were studied in detail. D2-D5 exhibited band gaps ( ) in the range from 1.89 to 2.10 eV with in the range of 508 to 563 nm. The results obtained show that modifying the π-spacer of the dye D1 increased its hole injection and reinforced the intramolecular charge-transfer (ICT) impact, which resulted in a red-shifted ICT absorption with a greater molar extinction coefficient. The theoretically calculated open-circuit voltage ( ) values ranged from 0.69 to 1.06 eV, while the light-harvesting efficiency (LHE) values varied from 0.95 to 0.99. Indeed, this theoretical research could guide chemists to synthesize effective dyes for DSSCs.
由于人口增长和经济发展，全球能源消耗有所增加。太阳能是人类消费最重要的可再生能源之一。在本研究中，基于三苯胺（TPA）的四种新型D - A - π - A结构有机染料（D2 - D5）使用DFT和TD - DFT技术进行了理论研究，以便未来用作染料敏化太阳能电池（DSSC）。详细研究了改变参考分子D1的π - 间隔基对D2 - D5染料的结构、电子、光伏和光学特性的影响。D2 - D5的带隙在1.89至2.10 eV范围内，吸收波长在508至563 nm范围内。所得结果表明，改变染料D1的π - 间隔基增加了其空穴注入并增强了分子内电荷转移（ICT）效应，导致ICT吸收红移且摩尔消光系数更大。理论计算的开路电压（ ）值在0.69至1.06 eV范围内，而光捕获效率（LHE）值在0.95至0.99之间变化。实际上，这项理论研究可以指导化学家合成用于DSSC的有效染料。
