Correlating Chemical Structure and Charge Carrier Dynamics in Phenanthrocarbazole-Based Hole Transporting Materials for Efficient Perovskite Solar Cells

被引:5
|
作者
Hussain, Muzammil [1 ]
Adnan, Muhammad [2 ]
Irshad, Zobia [2 ]
Hussain, Riaz [1 ]
Darwish, Hany W. [3 ]
Lim, Jongchul [2 ]
机构
[1] Univ Okara, Dept Chem, Okara, Pakistan
[2] Chungnam Natl Univ, Grad Sch Energy Sci & Technol, Daejeon, South Korea
[3] King Saud Univ, Coll Pharm, Dept Pharmaceut Chem, Riyadh, Saudi Arabia
基金
新加坡国家研究基金会;
关键词
bridging-core modification; interfacial charge transfer; organic solar cell; photovoltaics solar cell; DONOR MATERIALS; PHOTOVOLTAIC PROPERTIES; FUNCTIONALS; PERFORMANCE; DISPERSION; ACCEPTOR; B3LYP; DYES;
D O I
10.1002/poc.4662
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
Polymeric hole transport materials (HTMs) have emerged because of their potential to produce dopant-free, efficient, and stable perovskite solar cells (PSCs). Therefore, we engineered 10 novel donor materials (SMH1-SMH10) containing phenanthrocarbazole-based polymeric structures for organic and PSCs. These molecules underwent bridging-core modifications using different spacers, such as furan (N1), pyrrole (N2), benzene (N3), pyrazine (N4), dioxane (N5), isoxazole (N6), isoindole (N7), indolizine (N8), double bond (N9), and pyrimidine (N10), in comparison to reference molecule R. The study examined the structure-property relationship and the impact of these modifications on the optical, photovoltaic, photophysical, and optoelectronic characteristics of the newly designed SMH1-SMH10 series. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were conducted to analyze frontier molecular orbitals, density of states, reorganization energies, open-circuit voltage, transition density matrix, and charge transfer processes. Results show that the newly designed molecules (SMH1-SMH10) exhibited superior optoelectronics characteristics compared to the R molecule. Among these, SMH4 is the most promising candidate, with a small band gap (2.79 eV), low electron and hole mobility (lambda e 0.0028 eV, lambda h 0.0020 eV), lower binding energy (Eb 0.58 eV), high lambda max values (656.42 nm in gas, 573.34 nm in chlorobenzene), and a high Voc of 1.30 V. Therefore, this study demonstrated that bridging-core modifications offer a simple and effective strategy for designing desirable characteristics molecules for photovoltaic applications. We engineered 10 novel donor materials (SMH1-SMH10) containing phenanthrocarbazole-based polymeric structures for organic and PSCs. The study examined the structure-property relationship and the impact of these modifications on the optical, photovoltaic, photophysical, and optoelectronic characteristics of the newly designed SMH1-SMH10 series. The DFT and TD-DFT calculations were conducted to investigate the intrinsic potential of these materials. Results show that the newly developed molecules (SMH1-SMH10) exhibited superior optoelectronics characteristics compared to the synthetic reference R molecule.image
引用
收藏
页数:19
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