Gapol Maebienne Anjelica B, Balanay Mannix P, Kim Dong Hee
Department of Chemistry, Kunsan National University , Kunsan 573-701, Republic of Korea.
Department of Chemistry, School of Science and Technology, Nazarbayev University , Astana 010000, Kazakhstan.
J Phys Chem A. 2017 Feb 16;121(6):1371-1380. doi: 10.1021/acs.jpca.6b12651. Epub 2017 Feb 7.
Experimental and theoretical HOMO energy correlation of tetraphenylbenzidine (TPB)-based hole transport materials (HTMs) was successfully achieved through adiabatic ground-state oxidation potential calculation using LC-ωPBE. Similarly, trends in the computed excitation energies and hole reorganization energies of the HTMs are in agreement with the experimental band gaps and hole mobilities, respectively. Using these established correlations, the calculated properties of novel TPB-based HTMs were analyzed, and among the derivatives, TPB with attached fluorene (Fl) has less absorption in the visible region, a lower hole reorganization energy, and a deeper HOMO level compared to the reference. These properties signify that Fl could be a promising HTM in perovskite solar cells because this material will not compete with the perovskite absorption, will be efficient for hole transport due to its better hole mobility, and will eventually enhance the open-circuit voltage of the device. All of these factors could improve the efficiency of the perovskite solar cell.
通过使用LC-ωPBE进行绝热基态氧化电位计算，成功实现了基于四苯基联苯胺（TPB）的空穴传输材料（HTM）的实验和理论最高占据分子轨道（HOMO）能量相关性。同样，计算得到的HTM的激发能和空穴重组能趋势分别与实验带隙和空穴迁移率一致。利用这些已建立的相关性，分析了新型基于TPB的HTM的计算性质，在这些衍生物中，与参比物相比，连接芴（Fl）的TPB在可见光区域的吸收较少，空穴重组能较低，HOMO能级较深。这些性质表明，芴可能是钙钛矿太阳能电池中有前景的空穴传输材料，因为这种材料不会与钙钛矿吸收竞争，由于其较好的空穴迁移率，对空穴传输有效，最终将提高器件的开路电压。所有这些因素都可以提高钙钛矿太阳能电池的效率。
