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.

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。