背景:三种新型有机半导体(图。1),报道了分子(a)和分子(c)具有相同的翼单元分子(b)和(c)具有相同的核心单元。因此,机翼单元对太阳能电池器件性能参数的影响,如我们的光电性能,非线性光学(NLO),电子性质,计算了自然键轨道(NBO),以阐明分子结构与性质的关系。所有研究的分子将是光伏应用的有前途的材料,但是分子(c)可能是具有小能隙的高效有机太阳能电池的优秀候选者,最低的ΔGreg,最高Voc,和LHE价值观。根据所有这些结果,可以看出,分子的翼单元比核单元对光电特性和NLO特性的影响更大。这些理论计算有望获得合成用于有机太阳能电池器件的有效材料的新策略。
方法:太阳能电池器件性能参数的密度泛函(DFT)和时间依赖性密度泛函(TDDFT)理论模拟,非线性光学,使用高斯09w软件进行自然键分析。分子的基态性质已经用Becketwird-Lee-Yang-Parr(B3LYP)的杂化功能进行了研究,和激发态性质已经计算出CAMB3LYP,我们的DFT计算是使用6-31++G(d,p)基于完全优化的几何形状设置的基础。
BACKGROUND: Three novel organic semiconductors (Fig. 1), which are molecule (a) and molecule (c) have the same wing unit molecules (b) and (c) have the same core unit were reported. Thus, the influence of wing units on solar cell device performance parameters such us the opto-electronics properties, non-linear optics (NLO), electronic properties, and natural bond orbitals (NBO) were calculated in order to evincing molecular structure-property relations. The all studied molecules would be promising materials for photovoltaic applications, but molecule (c) could be an excellent candidate for high efficiency organic solar cells with a small energy gap, a lowest ΔGreg, highest Voc, and LHE values. According to all these results, it is seen that the wing units of the molecules affect both the opto-electronic properties and NLO properties more than the core units. These theoretical calculations is expected to obtain new strategies to synthesize efficient materials for organic solar cell devices.
METHODS: Density functional (DFT) and time-dependent density functional (TDDFT) theory simulations for the solar cell device performance parameters, non-linear optics, and natural bond analysis were performed using the Gaussian 09w software. The ground state properties of molecules have been studied with hybrid functional of Beckethree-Lee-Yang-Parr (B3LYP), and excited state properties have been calculated CAMB3LYP and our DFT calculations were performed using 6-31++G(d,p) basis set on fully optimized geometries.