A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications

Ali Raza Ayub; Umer Yaqoob; Sidra Rafiq; Salba Arshad; Muhammad Umar Dad; Hui Li

doi:10.1142/S2737416523420036

A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications

Ali Raza Ayub, Umer Yaqoob, Sidra Rafiq, Salba Arshad, Muhammad Umar Dad, Hui Li^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

The structural, optical, electronic and photovoltaic properties of non-fullerene molecular entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p). The simulated results of all the modeled molecules proved them as more efficient molecules for practical use in organic solar cell. Their good solution processability and interface (new modeled molecules: PBDBT) success made high value fill factor and open circuit voltage. Comparatively, BDCl2F-DS was proved to be an outstanding material with open-circuit voltage (1.71 eV) and fill factor (92.25%). Assumption of a similar value of short circuit current from the reference work PCE was estimated. By doing so, outstanding calculated PCE values (in the range of 27.36% to 33.76%) made newly modeled molecules an advancement in investigation of unfused non-fullerene acceptors.

Original language	English
Pages (from-to)	925-946
Number of pages	22
Journal	Journal of Computational Biophysics and Chemistry
Volume	22
Issue number	8
DOIs	https://doi.org/10.1142/S2737416523420036
Publication status	Published - 1 Dec 2023
Externally published	Yes

Keywords

DFT
Unfused non-fullerene
open circuit voltage
power conversion efficiency

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1142/S2737416523420036

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Ayub, A. R., Yaqoob, U., Rafiq, S., Arshad, S., Dad, M. U., & Li, H. (2023). A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications. Journal of Computational Biophysics and Chemistry, 22(8), 925-946. https://doi.org/10.1142/S2737416523420036

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title = "A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications",

abstract = "The structural, optical, electronic and photovoltaic properties of non-fullerene molecular entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p). The simulated results of all the modeled molecules proved them as more efficient molecules for practical use in organic solar cell. Their good solution processability and interface (new modeled molecules: PBDBT) success made high value fill factor and open circuit voltage. Comparatively, BDCl2F-DS was proved to be an outstanding material with open-circuit voltage (1.71 eV) and fill factor (92.25%). Assumption of a similar value of short circuit current from the reference work PCE was estimated. By doing so, outstanding calculated PCE values (in the range of 27.36% to 33.76%) made newly modeled molecules an advancement in investigation of unfused non-fullerene acceptors.",

keywords = "DFT, Unfused non-fullerene, open circuit voltage, power conversion efficiency",

author = "Ayub, {Ali Raza} and Umer Yaqoob and Sidra Rafiq and Salba Arshad and Dad, {Muhammad Umar} and Hui Li",

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doi = "10.1142/S2737416523420036",

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AU - Ayub, Ali Raza

AU - Yaqoob, Umer

AU - Rafiq, Sidra

AU - Arshad, Salba

AU - Dad, Muhammad Umar

AU - Li, Hui

N1 - Publisher Copyright: © The Author(s) 2023.

PY - 2023/12/1

Y1 - 2023/12/1

N2 - The structural, optical, electronic and photovoltaic properties of non-fullerene molecular entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p). The simulated results of all the modeled molecules proved them as more efficient molecules for practical use in organic solar cell. Their good solution processability and interface (new modeled molecules: PBDBT) success made high value fill factor and open circuit voltage. Comparatively, BDCl2F-DS was proved to be an outstanding material with open-circuit voltage (1.71 eV) and fill factor (92.25%). Assumption of a similar value of short circuit current from the reference work PCE was estimated. By doing so, outstanding calculated PCE values (in the range of 27.36% to 33.76%) made newly modeled molecules an advancement in investigation of unfused non-fullerene acceptors.

AB - The structural, optical, electronic and photovoltaic properties of non-fullerene molecular entity were analyzed by using density functional theory method MPW1PW91/6-31G (d, p). The simulated results of all the modeled molecules proved them as more efficient molecules for practical use in organic solar cell. Their good solution processability and interface (new modeled molecules: PBDBT) success made high value fill factor and open circuit voltage. Comparatively, BDCl2F-DS was proved to be an outstanding material with open-circuit voltage (1.71 eV) and fill factor (92.25%). Assumption of a similar value of short circuit current from the reference work PCE was estimated. By doing so, outstanding calculated PCE values (in the range of 27.36% to 33.76%) made newly modeled molecules an advancement in investigation of unfused non-fullerene acceptors.

KW - DFT

KW - Unfused non-fullerene

KW - open circuit voltage

KW - power conversion efficiency

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ER -

A DFT Study of Bridge-Driven Engineering of Non-Fullerene-Based Acceptors for Efficacious Organic Solar Cell Applications

Abstract

Keywords

UN SDGs

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