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Energy Technology
Volume 11, Issue 1 2201164
Research Article


DONOR-Π-ACCEPTOR N-METHYL-4,5-DIAZACARBAZOLE BASED ULTRA-HIGH PERFORMANCE
ORGANIC SOLAR CELLS: A DENSITY FUNCTIONAL THEORY STUDY


Hasnain Sajid, 

Corresponding Author

Hasnain Sajid

 * hasnain.sajid2019@my.ntu.ac.uk

School of Science and Technology, Nottingham Trent University, Nottingham, NG11
8NS UK

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Khurshid Ayub, 

Khurshid Ayub

Department of Chemistry, COMSATS University, Abbottabad, 22060 Pakistan

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Mazhar Amjad Gilani, 

Mazhar Amjad Gilani

Department of Chemistry, COMSATS University Islamabad, Lahore, 54600 Pakistan

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Tariq Mahmood, 

Corresponding Author

Tariq Mahmood

 * mahmood@cuiatd.edu.pk

 * orcid.org/0000-0001-8850-9992

Department of Chemistry, COMSATS University, Abbottabad, 22060 Pakistan

Department of Chemistry, College of Science, University of Bahrain, Zallaq,
32038 Bahrain

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Hasnain Sajid, 

Corresponding Author

Hasnain Sajid

 * hasnain.sajid2019@my.ntu.ac.uk

School of Science and Technology, Nottingham Trent University, Nottingham, NG11
8NS UK

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Khurshid Ayub, 

Khurshid Ayub

Department of Chemistry, COMSATS University, Abbottabad, 22060 Pakistan

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Mazhar Amjad Gilani, 

Mazhar Amjad Gilani

Department of Chemistry, COMSATS University Islamabad, Lahore, 54600 Pakistan

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Tariq Mahmood, 

Corresponding Author

Tariq Mahmood

 * mahmood@cuiatd.edu.pk

 * orcid.org/0000-0001-8850-9992

Department of Chemistry, COMSATS University, Abbottabad, 22060 Pakistan

Department of Chemistry, College of Science, University of Bahrain, Zallaq,
32038 Bahrain

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First published: 10 November 2022
https://doi.org/10.1002/ente.202201164
Citations: 3
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ABSTRACT

Herein, a series of D-π-A conjugated molecules based on donor
N-methyl-4,5-diazacarbazole with a variety of acceptor end caps are quantum
chemically proposed with aim of rational design of novel organic materials
applicable in organic solar cells (OSCs) by using ab initio density functional
theory (DFT) calculations. Herein, the optoelectronic performance of tailored
molecules was explored by substituting the bay annulated indigo dye acceptor
unit with a variety of molecules including
4-(5-methyl-thiophene-2-yl)benzothiadiazole; 1,
2-(3-methyl-5-methylene-4-oxothiazolidin-2-ylidene)-malononitrile; 2,
3-methyl-5-methylene-2-thioxothiazolodin-4-one; 3, 2-methylenemalononitrile; 4,
2-cynaoacryli-caidmethylester; 5, those are linked through the thiophene bridge.
The DFT results encompassed the significant variations of electronic behavior of
newly designed molecules (M1-M5) with respect to the reference molecule,
especially in the case of 1, 2, and 3 substitution. The designed molecules
exhibit excellent electron transition due to the increasing λ max toward the
higher region. The outcomes of this study proposed the designed molecules as a
possible choice in designing efficient optoelectronic materials for OSCs. From
the future point of view, this finding suggests that the pre-synthesis of such
hypothetical molecules using quantum mechanics is an effective strategy for
designing ideal candidates for solar cell applications.




CONFLICT OF INTEREST

The authors declare no conflict of interest.


OPEN RESEARCH


DATA AVAILABILITY STATEMENT

The data that support the findings of this study are available from the
corresponding author upon reasonable request.

SUPPORTING INFORMATION

Filename Description ente202201164-sup-0001-SuppData-S1.pdf737.9 KB
Supplementary Material

Please note: The publisher is not responsible for the content or functionality
of any supporting information supplied by the authors. Any queries (other than
missing content) should be directed to the corresponding author for the article.

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CITING LITERATURE




Volume11, Issue1

January 2023

2201164


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DETAILS

© 2022 Wiley-VCH GmbH



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RESEARCH FUNDING

 * Higher Education Commission, Pakistan. Grant Number: 5309


KEYWORDS

 * DFT
 * Gaussian09
 * organic solar cells (OSCs)
 * photovoltaics


PUBLICATION HISTORY

 * Issue Online: 06 January 2023
 * Version of Record online: 22 November 2022
 * Accepted manuscript online: 10 November 2022
 * Manuscript revised: 29 October 2022
 * Manuscript received: 03 October 2022




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