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Novel star-shaped D–π–D–π–D and (D–π)2–D–(π–D)2 anthracene-based hole transporting materials for perovskite solar cells
Nanoscale Advances ( IF 4.6 ) Pub Date : 2020-06-23 , DOI: 10.1039/d0na00299b Muniyasamy Harikrishnan 1 , Sepperumal Murugesan 1 , Ayyanar Siva 1
Nanoscale Advances ( IF 4.6 ) Pub Date : 2020-06-23 , DOI: 10.1039/d0na00299b Muniyasamy Harikrishnan 1 , Sepperumal Murugesan 1 , Ayyanar Siva 1
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Three types of novel star-shaped molecular architectures, D–π–D–π–D and (D–π)2–D–(π–D)2 anthracene (ANTTPA, AOME, AOHE) based hole transporting materials, are designed for hybrid perovskite solar cells using the Gaussian 09 computation program with the B3LYP/6-31g (d, p) basis set level. The HOMO energy level of the designed materials has a higher HOMO energy level compared to the perovskite HOMO energy level, which is more facile for hole transport from the hole transporting layer to the oxidized perovskite layer. Thereafter, anthracene-based derivatives were synthesized from Buchwald–Hartwig and Mizoroki–Heck cross coupling reactions. The behaviors of the transporting charges were determined by both UV-visible absorbance and emission spectroscopy through solvatochromism experiments. Furthermore, the electrochemical properties also proved that the synthesized compounds had an optimal HOMO energy level in the TiO2/perovskite/HTM interface. Our hole transport materials (HTMs) have a good film formation compared to the spiro-OMeTAD, which was confirmed from scanning electron microscopy images. The obtained theoretical and experimental data show the suitability of designing anthracene-based derivatives with the potential to be used as hole transporting materials in organic–inorganic hybrid perovskite solar cells.
中文翻译：
用于钙钛矿太阳能电池的新型星形 D-π-D-π-D 和 (D-π)2-D-(π-D)2 蒽基空穴传输材料
三种新型星形分子结构，D-π-D-π-D 和 (D-π) 2 -D-(π-D) 2基于蒽（ANTTPA，AOME，AOHE）的空穴传输材料，设计用于混合钙钛矿太阳能电池，使用具有 B3LYP/6-31g (d, p) 基组水平的 Gaussian 09 计算程序。与钙钛矿HOMO能级相比，所设计材料的HOMO能级具有更高的HOMO能级，这更容易从空穴传输层到氧化钙钛矿层的空穴传输。此后，由 Buchwald-Hartwig 和 Mizoroki-Heck 交叉偶联反应合成了基于蒽的衍生物。通过溶剂化显色实验，通过紫外-可见吸收和发射光谱确定了传输电荷的行为。此外，电化学性能也证明了合成的化合物在 TiO2 中具有最佳的 HOMO 能级。2 /钙钛矿/HTM接口。与螺旋-OMeTAD 相比，我们的空穴传输材料 (HTM) 具有良好的成膜性，这已从扫描电子显微镜图像中得到证实。所获得的理论和实验数据表明设计蒽基衍生物具有作为有机-无机杂化钙钛矿太阳能电池中的空穴传输材料的潜力的适用性。
更新日期：2020-08-11
中文翻译：
用于钙钛矿太阳能电池的新型星形 D-π-D-π-D 和 (D-π)2-D-(π-D)2 蒽基空穴传输材料
三种新型星形分子结构，D-π-D-π-D 和 (D-π) 2 -D-(π-D) 2基于蒽（ANTTPA，AOME，AOHE）的空穴传输材料，设计用于混合钙钛矿太阳能电池，使用具有 B3LYP/6-31g (d, p) 基组水平的 Gaussian 09 计算程序。与钙钛矿HOMO能级相比，所设计材料的HOMO能级具有更高的HOMO能级，这更容易从空穴传输层到氧化钙钛矿层的空穴传输。此后，由 Buchwald-Hartwig 和 Mizoroki-Heck 交叉偶联反应合成了基于蒽的衍生物。通过溶剂化显色实验，通过紫外-可见吸收和发射光谱确定了传输电荷的行为。此外，电化学性能也证明了合成的化合物在 TiO2 中具有最佳的 HOMO 能级。2 /钙钛矿/HTM接口。与螺旋-OMeTAD 相比，我们的空穴传输材料 (HTM) 具有良好的成膜性，这已从扫描电子显微镜图像中得到证实。所获得的理论和实验数据表明设计蒽基衍生物具有作为有机-无机杂化钙钛矿太阳能电池中的空穴传输材料的潜力的适用性。
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