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Effect of the alkyl chain length on the optoelectronic properties of organic dyes: theoretical approach
Journal of Computational Electronics ( IF 2.1 ) Pub Date : 2020-04-03 , DOI: 10.1007/s10825-020-01486-6
Sliman Ennehary , Hamid Toufik , Si Mohamed Bouzzine , Fatima Lamchouri

In recent years, investigating organic compounds for Dye Sensitized Solar Cells (DSSCs) applications has received particular attention for its interesting optoelectronics properties. In this article, we have conducted a theoretical study on a series of D–π–A molecules, which have carbazole as a donor (D) and cyanoacrylic acid as acceptor (A) linked by a conjugated bridge. Theoretical calculations were conducted using Density Functional Theory (DFT) and Time-Dependent-DFT to evaluate the substitution effect of linear chains and to elucidate the effects of alkyl chain length (R: H, CH3 to C6H13). We have studied the geometrical structures, the electronic and optical properties, the conduction band shift, as well as the charge transfer parameters: IP, EA, PEE, HEP, λ, LHE, Voc, ΔGinject and ΔGreg of the studied dyes. According to the results obtained, the substitution of hydrogen H (Dye 1) by the methyl group CH3 (Dye 2) has, on the one hand, a significant effect on the values of the energies HOMO and LUMO, and on the other hand, the absorption peak is redshifted and the contribution of the electronic transition (H → L) has been improved (664.17 nm and 70%, respectively). However, the substitution of CH3 (Dye 2) by the other alkyl groups CnH2n+1 (n = 2 to 6) (Dye 3 to Dye 7) has low effects. The best results are obtained by substitution with methyl CH3, and the increase in chain length, which will require additional computing time, has a low effect on the properties of the dyes studied.

中文翻译:

烷基链长对有机染料光电性能的影响:理论方法

近年来,对用于染料敏化太阳能电池(DSSC)的有机化合物的研究因其有趣的光电特性而受到了特别关注。在本文中,我们对一系列D–π–A分子进行了理论研究,这些分子具有咔唑作为供体(D)和氰基丙烯酸作为受体(A)的共轭桥键。使用密度泛函理论(DFT)和时变DFT进行了理论计算,以评估线性链的取代作用并阐明烷基链长的影响(R:H,CH 3至C 6 H 13)。我们研究了几何结构中,电子和光学性质,导带偏移,以及所述电荷转移参数:IP,EA,PEE,HEP,λ,LHE,VOCΔ ģ注入和Δ ģ REG所研究的染料。根据获得的结果,氢H(染料1)被甲基CH 3(染料2)取代,一方面对HOMO和LUMO能量的值有重大影响,另一方面,吸收峰红移,电子跃迁(H→L)的贡献得到改善(分别为664.17 nm和70%)。然而,CH 3(染料2)被其他烷基C n H取代2 n +1n  = 2到6)(染料3到染料7)影响很小。通过用甲基CH 3取代可获得最佳结果,链长的增加(这需要额外的计算时间)对所研究染料的性能影响很小。
更新日期:2020-04-03
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