Efficient Cu Decorated Inorganic B12P12Nanoclusters for Sensing Toxic COCl2Gas: A Detailed DFT Study

Younas, Faiza; Mehboob, Muhammad Yasir; Ayub, Khurshid; Hussain, Riaz; Umar, Ali; Khan, Muhammad Usman; Irshad, Zobia; Adnan, Muhammad

doi:10.1142/s273741652150006x

Cited by 49 publications

(21 citation statements)

References 90 publications

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“…This proves the electronic shifting from the donor part towards the acceptor part. [31][32][33][34][35][36][37][38][39][40][41][42][43] It also con rms the acceptor-type nature of our designed molecule N2.…”

Section: Open Circuit Voltagementioning

confidence: 65%

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Kanwal

Hussain

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et al. 2022

Preprint

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Five new asymmetric NFA-based polymer solar cells i.e., N1-N5 are designed by doing modification in terminal groups of the acceptor part of experimentally synthesized reference molecule with (4,4,9,9-tetramethyl-4,9 dihydroselenopheno [2’,3’:5,6]-s-indaceno [1,2-b] thiophene) core. Frontier molecular orbital analysis is used to study their photovoltaic and optoelectronic properties. It confirmed the electrons' transportation from the donor to the acceptor part. It stated that all molecules have a lower bandgap than R and N2 has the lowest bandgap of 2.01 eV. The molecular orbital potential analysis confirmed the electron-withdrawing properties of the terminal groups. Optical properties studies evaluated maximum absorption with transition energies. All newly designed molecules N1-N5 show higher λmax values than R i.e., in the range of 680-740 nm with N2 having the highest λmax of 735 nm and lowest transition energy of 1.69 eV. Dipole moment studies showed that N3 has a maximum dipole moment of 7-40 D with all others having comparable values. TDM plots confirmed the electron shifting from donor to acceptor region. Reorganization energy analysis showed that N1 and N3 have the lowest reorganization energy values thus giving the highest electron mobilities. Voc calculated results of all molecules N1-N5 have lower values than R when coupled with PTB7-Th donor polymer. Charge transport analysis of N2 and PTB7-Th coupled molecule confirmed the acceptor type nature of our designed molecules.

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Section: Open Circuit Voltagementioning

confidence: 65%

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Kanwal

Hussain

Satar

et al. 2022

Preprint

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“…The MEP plots of all the designed ( BT1 to BT5 ) along with reference molecule R were calculated with MPW1PW91/6‐31G(d,p) level of theory. The main purpose of this study is to investigate the various charge site present within the molecules 47–49 . All the MEP plots of the newly designed ( BT1 to BT5 ) and reference molecule R were calculated at isosurface value of 0.02 e/Å 3 .…”

Section: Resultsmentioning

confidence: 99%

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Mehboob

Hussain

Irshad

et al. 2021

Bulletin Korean Chem Soc

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Efficient hole transport materials for solar cell applications are gained huge intension of every scientist. Hole transport materials play a dominant role in solar cells as they provide high power conversion efficiency along with low cost, less toxic, and easy synthesis routs. Motivates from valuable literature, here efforts are being made to designed new novel hole transport materials for solar cell applications. Five new and highly efficient hole transport molecules (BT1–BT5) are designed after end‐capped donor modifications of recently synthesized B3 (R) molecule. The photovoltaic, optoelectronic, and structural‐property relationship of all designed molecules are extensively studied while using density functional theory and time‐dependent density functional theory at MPW1PW91/6‐31G(d,p) basis set. Low reorganizational energy of hole is observed in all designed molecules as compared to reference molecule which suggested that designed molecules have high hole mobility as compared to R molecule. Red‐shifting in absorption spectrum of designed molecules (as compared to reference molecule) is also seen which offer high power conversion efficiency and high excited highest occupied molecular orbital to lowest unoccupied molecular orbital charge shifting. Low binding and excitation energies are observed in designed molecules. Molecular electrostatic potential, transition density matrix, hole–electron overlap as heat map, open circuit voltage, density of states, and complex study of BT5:PC61BM is also performed for all studied molecule. After all analysis, we believed that our theoretical designed molecules are superior to R molecule, thus we recommend these molecules to experimentalist for future development of highly‐efficient solar cells.

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“…The effect of hydrogen is ignored in this study as it does not contribute much in overall charge transitions. [ 32,33 ]…”

Section: Resultsmentioning

confidence: 99%

“…The effect of hydrogen is ignored in this study as it does not contribute much in overall charge transitions. [32,33] TDM plots are picturized in Figure 10. From the figure it is evidently considered that electron density in all the studied molecules is present on the acceptor end, and core molecules being donor-acceptor in nature facilitate this task.…”

Section: Transition Density Matrix (Tdm)mentioning

confidence: 99%

End‐Capped Molecular Engineering of S‐Shaped Hepta‐Ring‐Containing Fullerene‐Free Acceptor Molecules with Remarkable Photovoltaic Characteristics for Highly Efficient Organic Solar Cells

et al. 2021

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Nonfullerene acceptor materials are getting more and more attention from the scientific community because of their various applications in photovoltaic energy devices. Herein, a series of eight new S‐shaped nonfullerene acceptors (SY1–SY8) with end‐capped molecular modeling of IDTP‐4F (R) is designed. These designed materials are theoretically characterized along with the reference molecule R to investigate their structural‐property relationship, photophysical, and optoelectronic properties with density functional theory and time dependent calculations. Moreover, the geometric specifications such as alignments of frontier molecular orbitals, 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 have also been investigated and compared with the experimentally synthesized reference molecule R. A highly red‐shifting behavior along, with a high charge mobility of electrons is realized after these end‐capped modifications in all designed molecules. Moreover, all designed molecules have lower binding and excitation energies as compared to reference molecule R. After these analyses, it is realized that the newly designed molecules (SY1‐SY8) are better than R, thus these molecules are recommended to experimentalists for the future development of highly efficient OSCs.

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Efficient Cu Decorated Inorganic B₁₂P₁₂Nanoclusters for Sensing Toxic COCl₂Gas: A Detailed DFT Study

Cited by 49 publications

References 90 publications

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

End‐Capped Molecular Engineering of S‐Shaped Hepta‐Ring‐Containing Fullerene‐Free Acceptor Molecules with Remarkable Photovoltaic Characteristics for Highly Efficient Organic Solar Cells

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