Designing of near-infrared sensitive asymmetric small molecular donors for high-efficiency organic solar cells

2020 ◽  
Vol 19 (08) ◽  
pp. 2050034 ◽  
Author(s):  
Muhammad Yasir Mehboob ◽  
Muhammad Usman Khan ◽  
Riaz Hussain ◽  
Rafia Fatima ◽  
Zobia Irshad ◽  
...  

Herein, we have designed four small molecular donors (SMDs) with Donor–Acceptor–Acceptor (D–Á–A) backbone having different acceptor units for highly efficient organic solar cells (OSCs). The specific molecular modeling has been made by replacing the additional acceptor unit (A) of recently synthesized TPA-DAA-MDN molecule (R) by employing different highly efficient acceptor units in order to improve the photovoltaic performances of the molecules. A theoretical approach (DFT and TD-DFT) has been applied to investigate the photophysical, opto-electronic and photovoltaic parameters of the designed molecules (DAA1–DAA4) and compared with the reference molecule (R). The red-shifting absorption of SMDs is the most important factor for highly efficient OSCs. Our all formulated molecules showed a red shifted absorption spectrum and also exhibit near IR sensitivity. Acceptor unit modification of R molecule causes reduction in HOMO-LUMO energy gap; therefore, all designed molecules offer better opto-electronic properties as compared to R molecule. A variety of certain critical factors essential for efficient SMDs like frontier molecular orbitals (FMOs), absorption maxima, dipole moment, exciton binding energy along with transition density matrix, excitation energy, open circuit voltages and charge mobilities of (DAA1–DAA4) and R have also been investigated. Generally, low values of reorganizational energy (hole and electron) offer high charge mobility and our all designed molecules are enriched in this aspect. High open circuit voltage values, low excitation energies, large dipole moment values indicate that our designed SMDs are suitable candidates for high-efficiency OSCs. Furthermore, conceptualized molecules are superior and thus are suggested to experimentalist for out-looking future progresses of highly efficient OSCs devices.

2021 ◽  
Author(s):  
Muhammad Yasir Mehboob ◽  
Muhammad Adnan ◽  
Riaz Hussain ◽  
Zobia Irshad

Abstract Currently, organic solar cells (OSCs) with non-fullerene electron acceptors offer the highest efficiencies among all reported OSCs. To further improve the efficiencies and stabilities of fullerene-free organic solar cells, end-capped acceptor variations is built with strong electron withdrawing groups. In this report, we have theoretically calculated five new butterfly-shaped fullerene-free acceptors (FD1-FD6) by making end-capped modifications on reference molecule (R) with the purpose to study the improvement in photophysical, opto-electronic, and photo-voltaic properties of newly designed molecules by employing density functional theory (DFT) and time dependent (TD-DFT). Besides, some properties like position of frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, overlap density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also considered and associated with experimentally synthesized reference compound. All calculated molecules displayed a good red-shifting with high charge mobility of electrons among low binding and excitation energies as opposed to reference molecule. Furthermore, all designed molecules (FD1-FD6) and the reference R shows narrow band-gap along-with great charge shifting capability. This theoretical framework proves that end-capped acceptors variation is a modest and effective strategy to accomplish the desirable opto-electronic properties. Therefore, FD1-FD6 are suggested to experimentalist for out-looking future developments to fabricate highly efficient solar cells devices.


RSC Advances ◽  
2019 ◽  
Vol 9 (36) ◽  
pp. 20733-20741 ◽  
Author(s):  
HyunKyung Lee ◽  
Sora Oh ◽  
Chang Eun Song ◽  
Hang Ken Lee ◽  
Sang Kyu Lee ◽  
...  

A 3D-shaped SF-HR was designed and synthesized for use in non-fullerene organic solar cells. Owing to the aligned energy levels, the P3HT:SF-HR system exhibited a high efficiency of 4.01% with good thermal stability and photostability.


2019 ◽  
Vol 7 (34) ◽  
pp. 10498-10506 ◽  
Author(s):  
Bei Wang ◽  
Yingying Fu ◽  
Qingqing Yang ◽  
Jiang Wu ◽  
He Liu ◽  
...  

Incorporating an infrared nonfullerene acceptor O6T-4F enhances the exciton utilization and extends the absorption, leading to an increased PCE of organic solar cells.


RSC Advances ◽  
2015 ◽  
Vol 5 (41) ◽  
pp. 32283-32289 ◽  
Author(s):  
Xinfu Zhang ◽  
Youdi Zhang ◽  
Lingcheng Chen ◽  
Yi Xiao

The star-shaped carbazole-based BODIPY derivatives, realizing strong near-infrared absorption and high hole transportation, have been developed for solution-processed small-molecule organic solar cells with high open-circuit voltages.


2013 ◽  
Vol 761 ◽  
pp. 15-18 ◽  
Author(s):  
Auttasit Tubtimtae ◽  
Ming Way Lee

Subscript textWe present a co-sensitization of CdS/Ag2S quantum-dot as sensitizers for solar cells. The optical properties of single and double-layered quantum-dot conditions were monitored using UV-Vis spectrophotometer. The results show that the different characteristics of absorption spectra depended on the types of QDs, indicating to the different energy gap of each QDs deposited on TiO2 surface and the tunable absorption ranges of the sample of double-layered quantum-dot-sensitized TiO2 electrodes are broader and the absorption intensity are higher than the single-layered quantum-dot, attributed to the co-absorption of two QDs to the light and both CdS and Ag2S are activated in visible to near-infrared region (450-1100 nm). The photovoltaic data shows that the highest efficiency of 1.41% with a photocurrent density, Jsc of 20.6 mA/cm2, an open-circuit voltage, Voc of 0.32 V and a fill factor, FF of 21.3% were yielded by the sample of CdS(3)/Ag2S(4) as an optimum condition of dipping cycles for CdS and Ag2S under irradiance of 100 mW/cm2 (AM 1.5G).


2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Antonino Parisi ◽  
Riccardo Pernice ◽  
Vincenzo Rocca ◽  
Luciano Curcio ◽  
Salvatore Stivala ◽  
...  

We demonstrate an innovative CIGS-based solar cells model with a graded doping concentration absorber profile, capable of achieving high efficiency values. In detail, we start with an in-depth discussion concerning the parametrical study of conventional CIGS solar cells structures. We have used the wxAMPS software in order to numerically simulate cell electrical behaviour. By means of simulations, we have studied the variation of relevant physical and chemical parameters—characteristic of such devices—with changing energy gap and doping density of the absorber layer. Our results show that, in uniform CIGS cell, the efficiency, the open circuit voltage, and short circuit current heavily depend on CIGS band gap. Our numerical analysis highlights that the band gap value of 1.40 eV is optimal, but both the presence of Molybdenum back contact and the high carrier recombination near the junction noticeably reduce the crucial electrical parameters. For the above-mentioned reasons, we have demonstrated that the efficiency obtained by conventional CIGS cells is lower if compared to the values reached by our proposed graded carrier concentration profile structures (up to 21%).


2016 ◽  
Vol 4 (38) ◽  
pp. 14720-14728 ◽  
Author(s):  
Yuanyuan Kan ◽  
Chang Liu ◽  
Lianjie Zhang ◽  
Ke Gao ◽  
Feng Liu ◽  
...  

Inserting ethynylene bridges in conjugated molecules can enhance high open-circuit voltage and fill factors to improve photovoltaic performances in organic solar cells.


2016 ◽  
Vol 4 (29) ◽  
pp. 11439-11445 ◽  
Author(s):  
You-Sun Lee ◽  
Ji Young Lee ◽  
Su-Mi Bang ◽  
Bogyu Lim ◽  
Jaechol Lee ◽  
...  

Conjugated random copolymers with non-covalent intramolecular interaction are synthesized and used as electron-donor materials for highly efficient organic solar cells.


RSC Advances ◽  
2018 ◽  
Vol 8 (59) ◽  
pp. 33659-33665 ◽  
Author(s):  
Man Zhang ◽  
Ruifa Jin

A series of novel pyrrolopyrrole boron dipyrromethene derivatives have been designed as high-efficiency red/near-infrared-active donor materials and charge transport materials in OSC applications.


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