The photosensitizer is the key factor in dye-sensitized solar cells (DSSC). The design and selection of dyes photosensitizer with excellent photoelectric conversion efficiency properties are an effective way of improving the functioning of DSSC. The feasibility of the hybrid nanocomposites of graphene quantum dot (GQD) and a series of anthoxanthin dyes as the efficient photosensitizer is investigated by employing the first-principles density functional theory (DFT) and the time-dependent DFT(TDDFT). The electronic properties, absorption spectra, photoelectric conversion, and intramolecular electron transfer of the GQD-anthoxanthin nanocomposites are calculated and analyzed. The effect of the coupling between nanocomposites and the TiO₂ electrode is examined to evaluate the performance of the nanocomposites. The results demonstrate the better overall performance is attributed to GQD-A and GQD-B nanocomposites because they have good charge separation state, suitable energy levels, red-shift, and absorption enhancement in the visible light range, high light-capture efficiency, and larger driving force. These findings are helpful for designing and screening novel nanocomposite photosensitizers for DSSC.

光敏剂是染料敏化太阳能电池（DSSC）的关键因素。具有优异的光电转换效率特性的染料光敏剂的设计与选择是改善DSSC功能的有效途径。利用第一原理密度泛函理论（DFT）和时变DFT（TDDFT），研究了石墨烯量子点（GQD）和一系列蒽醌类染料杂化纳米复合材料作为高效光敏剂的可行性。计算并分析了GQD-花黄素纳米复合材料的电子性能，吸收光谱，光电转换和分子内电子转移。纳米复合材料与TiO ₂偶联的影响检查电极以评估纳米复合材料的性能。结果表明，更好的总体性能归因于GQD-A和GQD-B纳米复合材料，因为它们具有良好的电荷分离状态，合适的能级，红移和在可见光范围内的吸收增强，高的光捕获效率以及更大的驱动力。这些发现有助于设计和筛选用于DSSC的新型纳米复合光敏剂。