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首页> 外文期刊>International Journal of Electrochemical Science >Comparative Study of the Structural, Electronic and Charge Transport Properties of Benzothiazole- and Indole-Based Squaraine Sensitizers
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Comparative Study of the Structural, Electronic and Charge Transport Properties of Benzothiazole- and Indole-Based Squaraine Sensitizers

机译：苯并噻唑基和吲哚基奎拉因敏化剂的结构，电子和电荷传输性质的比较研究

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The donor organic sensitizers and acceptor inorganic part (e.g. TiO2 nanoparticles) gained significantattention in the field of photo-excitation, electrochemistry and hetero-junction solar cells. In thepresent study structural, electronic and charge transport parameters have been calculated withrespected to benzothiazole- and indole-based squaraine dyes as donor while Si/TiO2 as acceptor thencompared with previously studied hetero-junction solar cell materials. We have optimized the groundstate geometries of benzothiazole- and indole-based squaraine dyes by density functional theory(DFT). The geometries of neutral, cation and anion species have been optimized by restricted andunrestricted B3LYP/6-31G** level of theories, respectively. The 2-3-(2-ethoxy-2- oxoethyl)benzo[d]thiazol-2(3H)-ylidene)methyl)-4-((3-(2-ethoxy-2-oxoethyl)benzo[d]-thiazol-3-ium- 2-yl)methyl-ene)-3-oxocyclobut-1-enolate (BTSQD1) has been synthesized by our group. Moreover,we have designed derivatives of the benzothiazole- (BTSQD2 and BTSQD3 which have OOH andCH3 at terminal positions, respectively) and indole-based squaraine dyes (ISQD1-ISQD3). Thestructures of the benzothiazole- and indole-based dyes investigated here are same except that in laterones the ulfurhas been substituted by -C(CH3)2. We have compared the geometries, electronicproperties, ionization potentials, electron affinities, reorganization energies, relationship between theenergies of highest occupied molecular orbitals/lowest unoccupied molecular orbitals and open-circuitvoltages (Voc), diagonal band gaps and short circuit current densities (Jsc), fill factors (FF) and factorsaffecting on the external quantum efficiency.
机译：供体有机敏化剂和受体无机部分（例如TiO2纳米颗粒）在光激发，电化学和异质结太阳能电池领域得到了极大的关注。在本研究中，相对于以苯并噻唑和吲哚为基的方酸菁染料为供体，而以Si / TiO2为受体的则与先前研究的异质结太阳能电池材料相比，计算了结构，电子和电荷传输参数。通过密度泛函理论（DFT），我们优化了苯并噻唑和吲哚类方酸染料的基态几何构型。 B3LYP / 6-31G **理论水平分别对中性，阳离子和阴离子物种的几何结构进行了优化。 2-3-（2-乙氧基-2-氧乙基）苯并[d]噻唑-2（3H）-亚烷基）甲基）-4-（（3-（2-乙氧基-2-氧乙基）苯并[d]-我们的小组已经合成了噻唑-3-（2-（2-基）甲基-烯）-3-氧代环丁-1-烯酸酯（BTSQD1）。此外，我们设计了苯并噻唑衍生物（BTSQD2和BTSQD3在末端位置分别具有OOH和CH3）和吲哚基方酸染料（ISQD1-ISQD3）的衍生物。此处研究的基于苯并噻唑和吲哚的染料的结构相同，不同之处在于后来的硫被-C（CH3）2取代。我们比较了几何形状，电子性质，电离势，电子亲和力，重组能，最大占据分子轨道/最小未占据分子轨道的能量与开路电压（Voc），对角带隙和短路电流密度（Jsc）之间的关系，填充因子（FF）和影响外部量子效率的因子。

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