Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells

Ans, Muhammad; Paramasivam, Mahalingavelar; Ayub, Khurshid; Ludwig, Ralf; Zahid, Muhammad; Xiao, Xurui; Iqbal, Javed

doi:10.1016/j.molliq.2020.112829

Cited by 97 publications

(34 citation statements)

References 64 publications

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“…In many theoretical studies, just energy levels are used to calculate the V oc values. [37][38][39][40] J sc has showed low negative correlation with LUMO and low positive correlation with HOMO.…”

Section: Resultsmentioning

confidence: 95%

Machine‐Learning Analysis of Small‐Molecule Donors for Fullerene Based Organic Solar Cells

et al. 2022

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In recent years, development in organic solar cells speeds up and performance continuously increases. From the last few years, machine learning gains fame among scientists who are researching on organic solar cells. Herein, machine learning is used to screen the small‐molecule donors for organic solar cells. Molecular descriptors are used as input to train machine models. A variety of machine‐learning models are tested to find the suitable one. Random forest model shows best predictive capability (Pearson's coefficient = 0.93). New small‐molecule donors are also designed from easily synthesizable building units. Their power conversion efficiencies (PCEs) are predicted. Potential candidates with PCE > 11% are selected. The approach presented herein helps to select the efficient materials in short time with ease.

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Section: Resultsmentioning

confidence: 95%

Machine‐Learning Analysis of Small‐Molecule Donors for Fullerene Based Organic Solar Cells

et al. 2022

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“…In this report all calculations are performed by using Gaussian 09, Revision D. 01 software package and results are visualized through Gauss View 5.0 program . Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP , ωB97XD , MPW1PW91 and CAM‐B3LYP with 6–31G (d,p) level of DFT . Time‐dependent density functional theory calculations are also performed for reference R at the same above‐mentioned functionalities with the same basis set for stimulating absorption spectra.…”

Section: Resultsmentioning

confidence: 99%

“…[54] Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP, [55] ωB97XD, [56] MPW1PW91 [57] and CAM-B3LYP [58] with 6-31G (d,p) level of DFT. [37,[59][60][61][62][63][64][65][66][67][68][69][70] Time-dependent density functional theory calculations are also performed for reference R at the same above-mentioned functionalities with the same basis set for stimulating absorption spectra. The calculated l max for R on four above mentioned functionalities with the same basis set in solvent phase is 404.54, 333.94, 391.41 and 337.80 nm while in the gas phase is 397.02, 329.32, 384.16 and 332.73 nm respectively.…”

Section: Computational Detailmentioning

confidence: 99%

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

et al. 2020

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The increasing demand for energy expedited the development of efficient photovoltaic materials. Herein, four triphenylamine based push pull donor materials (D1-D4) have been designed. The optical, electronic, photophysical properties and excited state energy of D1-D4 have been investigated theoretically through DFT calculations at B3LYP/6-31G (d,p) level of theory and compared with reference molecule R. The theoretical study of the designed molecules (D1-D4) and reference molecule R with TDÀ B3LYP/6-31G (d,p) level of theory was carried out both in gaseous and solvent (Chloroform/CPCM) phase to investigate their excited state properties. All the designed molecules D1-D4 exhibited broad and intense absorption peaks in the visible spectrum from 300 nm to 450 nm range with narrow HOMO-LUMO energy gaps as compared to reference R. The dipole moment of designed molecules D1-D4 are higher than reference molecule R in both gas and solvent phase which may help to enhance the photovoltaic stability of organic solar cells devices. The open-circuit voltages V oc of designed molecules, D1-D4 and the reference molecule R compared to PCBM are 0.71 V, 0.66 V, 0.54 V, 0.63 V, and 0.63 V, respectively. The % ETC for designed molecules insolvent as well as in the gas phase is lower than the reference molecule R which enables them to excite rapidly both in gas and solvent phase respectively. The hole and electron transfer mobilities values indicate that the designed molecules have a better electron and hole transport mobility values as compared to reference molecule R. Furthermore, conceptualized molecules are better and thus are recommended to experimentalists for out-looking future developments of solar cells.

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“…Exciton binding energy (E b ), which can be used to judge the exciton ability to dissociate, is a crucial parameter for estimating the optoelectronic properties of (DSSCs) [52,53,54,55]. For the dyes (D1-D6), the energy E gap is defined as the difference between the energies of HOMO and LUMO orbitals, while the optical gap energy is the first excited state energy.…”

Section: Transition Density Matrix (Tdm)mentioning

confidence: 99%

Theoretical design of D-π-A system new dyes candidate for DSSC application

Kacimi

Raftani

Abram

et al. 2021

Heliyon

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Currently, dye-sensitized solar cells (DSSCs) are one of the energy technologies that has piqued the interest of researchers, due to their distinct characteristics such as excellent air stability, ease of synthesis and photovoltaic properties interesting. This work aims to study the optoelectronic properties and photovoltaic of six organic dyes based on phenothiazine (PTZ). The effects of bridging core modifications of recently synthesized PSB-4(R) molecule on structural, photovoltaic, electronic, and optical properties of D1-D6 are studied. Using the method Density Functional Theory (DFT) level of the B3LYP (Becke three-parameter Lee-Yang-Parr) exchange correlation functional with 6-31G (d, p) and time-dependent DFT (TD-DFT). According to the obtained results, optoelectronic properties and photovoltaic of the dyes, we can suggest that these designed molecules are better sensitizers as a candidate for the production of dye solar cells (DSSCs). This theoretical study paves the way for chemists to synthesize more efficient sensitizers for applications in dye solar cells.

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Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells

Cited by 97 publications

References 64 publications

Machine‐Learning Analysis of Small‐Molecule Donors for Fullerene Based Organic Solar Cells

Machine‐Learning Analysis of Small‐Molecule Donors for Fullerene Based Organic Solar Cells

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

Theoretical design of D-π-A system new dyes candidate for DSSC application

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