Taniş Emine
Department of Electrical Electronics Engineering, Faculty of Engineering and Architecture Kırşehir Ahi Evran University, Kırşehir, Turkey.
Turk J Chem. 2022 Jun 13;46(5):1607-1619. doi: 10.55730/1300-0527.3464. eCollection 2022.
Photovoltaic energy sources are increasingly in demand due to the cost of petroleum fuels and concerns about carbon emissions. For this reason, it is important to determine the photovoltaic properties of the compounds that are thought to be suitable for these energy sources. Here, 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) and 1,1,2,3,4,5-Hexaphenyl-1H-germole (HPG) compounds that are thought to have excellent photovoltaic properties, electronic and charge transport properties were investigated experimentally and theoretically. The total energies, absorption spectra, Fermi energy (E) and work function (φ), maximum open circuit voltage (V), reorganization energies (λ and λ), frontier molecular orbital (HOMO and LUMO), the ionization potentials (IPs) and electron affinities (EAs), effective transfer integrals (V and V), charge transfer rates (W and W), molecular electrostatic potential (MEP) surface analysis and Natural Bond Orbital (NBO) analysis were determined and the suitability of the results for photovoltaic solar cell devices was interpreted in detail. The absorbance spectra of the HPS and HPG were experimentally examined and compared to the theoretical results. It can be concluded that HPS and HPG would contribute to the application areas of more effective solar cells with determined properties.
由于石油燃料成本以及对碳排放的担忧，光伏能源的需求日益增加。因此，确定被认为适用于这些能源的化合物的光伏特性非常重要。在此，对被认为具有优异光伏特性、电子和电荷传输特性的1,1,2,3,4,5 - 六苯基 - 1H - 硅杂环戊二烯（HPS）和1,1,2,3,4,5 - 六苯基 - 1H - 锗杂环戊二烯（HPG）化合物进行了实验和理论研究。确定了总能量、吸收光谱、费米能（E）和功函数（φ）、最大开路电压（V）、重组能（λ和λ）、前沿分子轨道（HOMO和LUMO）、电离势（IPs）和电子亲和势（EAs）、有效转移积分（V和V）、电荷转移速率（W和W）、分子静电势（MEP）表面分析和自然键轨道（NBO）分析，并详细解释了结果对光伏太阳能电池器件的适用性。对HPS和HPG的吸收光谱进行了实验研究，并与理论结果进行了比较。可以得出结论，HPS和HPG将有助于具有确定特性的更高效太阳能电池的应用领域。
