当前位置: X-MOL 学术Energy Technol. › 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.)
Quantum Chemical Design of D–π–A-Type Donor Materials for Highly Efficient, Photostable, and Vacuum-Processed Organic Solar Cells
Energy Technology ( IF 3.8 ) Pub Date : 2021-08-13 , DOI: 10.1002/ente.202100489
Muhammad Ramzan Saeed Ashraf Janjua 1
Affiliation  

Fullerene-free donor materials are receiving more and more attention from the scientific community due to their high power conversion efficiencies (PCEs) and large visible-light-harvesting capabilities. Herein, five new molecules (ZDM1–ZMD5) with D–π–A-type skeletons are efficiently designed and theoretically characterized. These newly tailored molecules can improve the PCEs of vacuum-processed organic solar cells (OSCs). End-capped donor modifications of DTDCPTT-2CN (R) are done with well-organized end-capped donor units. Density functional theory at MPW1PW91 method along with 6-31 G(d,p) level is utilized to calculate various photovoltaic (PV), physiochemical, and optoelectronic properties of these novel theoretically planned molecules. Different geometric parameters are also computed for the studied molecules. A narrow bandgap (E g = 1.52–1.93 eV) with redshifting (λ max = 589–614 nm) in the absorption spectrum is observed for ZDM1–ZDM5. Further, low excitation (E x) and binding energies (E b) offer high current charge density (J sc) along with good PCE. A blend study of ZDM3/PC61BM is also carried out to explore the charge transfer behavior of the designed molecules. Finally, more than 10% PCE is predicted (theoretically) using the Scharber model. To sum up, results of different analyses suggest that these theoretically modeled molecules are efficient aspirants for highly stable and efficient vacuum-processed OSCs.

中文翻译:

用于高效、耐光和真空处理的有机太阳能电池的 D-π-A 型供体材料的量子化学设计

无富勒烯供体材料由于其高功率转换效率 (PCE) 和大的可见光收集能力而受到科学界越来越多的关注。在这里,有效地设计了五种具有 D-π-A 型骨架的新分子(ZDM1-ZMD5)并对其进行了理论表征。这些新定制的分子可以改善真空处理的有机太阳能电池 (OSC) 的 PCE。DTDCPTT-2CN (R) 的封端供体修饰是用组织良好的封端供体单元完成的。MPW1PW91 方法中的密度泛函理论以及 6-31 G(d,p) 水平用于计算这些新的理论规划分子的各种光伏 (PV)、物理化学和光电特性。还为研究的分子计算了不同的几何参数。窄带隙 (  对于 ZDM1–ZDM5,在吸收光谱中观察到E g  = 1.52–1.93 eV)与红移(λ max = 589–614 nm)。此外,低激励(Ë X)和结合能(Ë b)提供高电流的电荷密度(Ĵ SC具有良好的PCE一起)。还进行了ZDM3/PC 61 BM 的混合研究,以探索设计分子的电荷转移行为。最后,使用 Scharber 模型预测(理论上)超过 10% 的 PCE。总而言之,不同分析的结果表明,这些理论上建模的分子是高度稳定和高效真空处理 OSC 的有效追求者。
更新日期:2021-10-08
down
wechat
bug