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The influence of π-linkers configuration on properties of 10-hexylphenoxazine donor-based sensitizer for dye-sensitized solar cell application – Theoretical approach
Journal of Molecular Graphics and Modelling ( IF 2.7 ) Pub Date : 2020-10-20 , DOI: 10.1016/j.jmgm.2020.107779
P Pounraj 1 , P Ramasamy 1 , M Senthil Pandian 1
Affiliation  

10-Hexylphenoxazine based dyes with A-(π)n-D-(π)n-A architecture is designed and investigated systematically for dye-sensitized solar cell (DSSC) application by Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TD-DFT). The designed sensitizers consist of 10-Hexylphenoxazine as electron donor and cyanoacrylic acid as an acceptor, connected by the Thiophene and Cyanovinyl π-spacers configurations with symmetrical and asymmetrical form. The effect of π-spacers configurations on the electronic and optical properties of the dyes is also investigated. The optimized structure, electronic properties and absorption characteristics of A-(π)n-D-(π)n-A dyes were investigated. The charge separation and polarization properties are analyzed by co-planarity, natural bond orbital (NBO), dipole moment and linear polarizability studies. The free energy change of electron injection and dye regeneration of the sensitizers are also calculated. The addition of a greater number of π-spacers improves the electronic, spectroscopic, optical, and free energy properties of the designed sensitizer. The DFT studies also reveal that the position of the π-spacers plays an important role in the electronic and spectroscopic properties.



中文翻译:

π-接头构型对基于10-己基苯恶嗪供体的染料敏化太阳能电池敏化剂性能的影响-理论方法

利用密度泛函理论(DFT)和时变密度泛函系统设计并研究了具有A-(π)n -D-(π)n -A结构的10-己基吩恶嗪染料,并对染料敏化太阳能电池(DSSC)应用进行了系统研究。理论(TD-DFT)。设计的敏化剂由10-己基苯恶嗪作为电子供体,并由氰基丙烯酸作为受体,通过噻吩和氰基乙烯基π-间隔基构型对称和不对称连接。还研究了π-间隔构型对染料的电子和光学性质的影响。A-(π)n -D-(π)n的优化结构,电子性质和吸收特性-研究了染料。通过共面性,自然键轨道(NBO),偶极矩和线性极化率研究来分析电荷的分离和极化特性。还计算了电子注入的自由能变化和敏化剂的染料再生。添加更多数量的π-间隔物可改善所设计敏化剂的电子,光谱,光学和自由能性质。DFT研究还表明,π间隔子的位置在电子和光谱性质中起着重要作用。

更新日期:2020-10-30
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