当前位置：
X-MOL 学术
›
Int. J. Quantum Chem.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Improved photovoltaic performance of phosphonic acid‐based sensitized solar cells via an electron‐withdrawing moiety: A density of functional theory study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-08-27 , DOI: 10.1002/qua.26431 Driss Fadili 1 , Zakaria Mohyi Eddine Fahim 1 , Si Mohamed Bouzzine 1, 2 , Mohamed Hamidi 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-08-27 , DOI: 10.1002/qua.26431 Driss Fadili 1 , Zakaria Mohyi Eddine Fahim 1 , Si Mohamed Bouzzine 1, 2 , Mohamed Hamidi 1
Affiliation
|
In this study, the photovoltaic properties and the effects of modifying phosphonic acid‐based dye‐sensitized solar cell (DSSC) via an electron‐withdrawing moiety were theoretically investigated using density functional theory methodology. According to the results, the inclusion of the CC and the electron‐withdrawing CN moieties exhibits a decrease in the highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) gap and a redshift in the absorption spectra. The photoelectric conversion efficiency (PCE) for the T4BTD‐A dye was estimated to be about 6.57% under the standard AM 1.5G solar radiation, which is in excellent agreement with its measured value of 6.40%, suggesting that the calculation scheme is consistent. In addition, the predicted PCE value after elongation of T4BTD‐A by CC and cyanure (CN) has increased to 7.11% and (7.82%, 8.09%), respectively. The addition of CN electron‐withdrawing moiety also enhances the PCE of the studied dyes, while the position of CN moiety has a slight effect on the PCE of the studied dyes. Finally, the calculation suggests that the CCCN1 and CCCN2 are good candidates as efficient sensitizers for DSSC applications.
中文翻译：
通过吸电子部分改善基于膦酸的敏化太阳能电池的光伏性能：功能理论研究的密度
在这项研究中，使用密度泛函理论方法从理论上研究了光电性质和通过吸电子部分修饰基于膦酸的染料敏化太阳能电池（DSSC）的效果。根据结果，CC和吸电子CN部分的夹杂物显示出最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）间隙的减小和吸收光谱的红移。在标准AM 1.5G太阳辐射下，T4BTD-A染料的光电转换效率（PCE）估计约为6.57％，这与它的6.40％的测量值非常吻合，这表明计算方案是一致的。此外，CC和氰尿（CN）延长T4BTD-A的预测PCE值已增加至7。分别为11％和（7.82％，8.09％）。CN吸电子基团的添加也增强了所研究染料的PCE，而CN基团的位置对所研究染料的PCE的影响很小。最后，计算结果表明CCCN1和CCCN2是DSSC应用的有效敏化剂的良好候选者。
更新日期：2020-08-27
中文翻译：
通过吸电子部分改善基于膦酸的敏化太阳能电池的光伏性能：功能理论研究的密度
在这项研究中，使用密度泛函理论方法从理论上研究了光电性质和通过吸电子部分修饰基于膦酸的染料敏化太阳能电池（DSSC）的效果。根据结果，CC和吸电子CN部分的夹杂物显示出最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）间隙的减小和吸收光谱的红移。在标准AM 1.5G太阳辐射下，T4BTD-A染料的光电转换效率（PCE）估计约为6.57％，这与它的6.40％的测量值非常吻合，这表明计算方案是一致的。此外，CC和氰尿（CN）延长T4BTD-A的预测PCE值已增加至7。分别为11％和（7.82％，8.09％）。CN吸电子基团的添加也增强了所研究染料的PCE，而CN基团的位置对所研究染料的PCE的影响很小。最后，计算结果表明CCCN1和CCCN2是DSSC应用的有效敏化剂的良好候选者。
京公网安备 11010802027423号