DFT exploration: Optical and conduction band switching in indaceno donor moiety and its TiO2 adsorbed complexes for an efficient ON-OFF ratio

Abrar U. Hassan; Sajjad H. Sumrra; Yuchuan Li; Ayesha Mohyuddin; Sadaf Noreen; Saima Noreen; Nyiang K. Nkungli

doi:10.1016/j.mseb.2023.116855

DFT exploration: Optical and conduction band switching in indaceno donor moiety and its TiO₂ adsorbed complexes for an efficient ON-OFF ratio

Abrar U. Hassan^*, Sajjad H. Sumrra, Yuchuan Li, Ayesha Mohyuddin, Sadaf Noreen, Saima Noreen, Nyiang K. Nkungli

^*Corresponding author for this work

School of Material Science and Engineering

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

2 Citations (Scopus)

Abstract

This research paper explores the potential of solvent-assisted band engineering in an indaceno crystal, 9,18-bis(2,4,6-trimethylphenyl)dinaphtho[1,2-d:1,2-d']s-indaceno[1,2-b:5,6-b']bisthiophene (9,18-IDC), and TiO₂ adsorbed complexes for breakthroughs in photovoltaic (PV) applications. Using density functional theory (DFT) calculations. The results demonstrate promising prospects for enhancing PV performance by conduction band (CB) engineering. In UV–Vis analysis, DMSO stands out as the most promising candidate exhibiting an absorption maxima (λ_max) of 517 nm. These findings contribute to a deeper understanding of the role of solvent-assisted optical and CB engineering in optimizing the efficiency of PV systems. The DMSO was the best solvent, exhibiting an open circuit voltage (V_oc) of 0.92 eV, a fill factor (FF) of 0.8994, a short circuit current (J_sc) of 36.12 mA/cm², and a maximum incident power (P_max) of 29.89 W, making it a promising choice for PV applications. This study can pave the way for developing PVs as more efficient and sustainable energy solutions.

Original language	English
Article number	116855
Journal	Materials Science and Engineering: B
Volume	298
DOIs	https://doi.org/10.1016/j.mseb.2023.116855
Publication status	Published - Dec 2023

Keywords

Indaceno
Photovoltaic
Solvent-assisted engineering
TDDFT
TiO complexes

UN SDGs

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

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10.1016/j.mseb.2023.116855

Cite this

@article{9ef493cbc3734f51851a9442ce9d588d,

title = "DFT exploration: Optical and conduction band switching in indaceno donor moiety and its TiO2 adsorbed complexes for an efficient ON-OFF ratio",

abstract = "This research paper explores the potential of solvent-assisted band engineering in an indaceno crystal, 9,18-bis(2,4,6-trimethylphenyl)dinaphtho[1,2-d:1,2-d']s-indaceno[1,2-b:5,6-b']bisthiophene (9,18-IDC), and TiO2 adsorbed complexes for breakthroughs in photovoltaic (PV) applications. Using density functional theory (DFT) calculations. The results demonstrate promising prospects for enhancing PV performance by conduction band (CB) engineering. In UV–Vis analysis, DMSO stands out as the most promising candidate exhibiting an absorption maxima (λmax) of 517 nm. These findings contribute to a deeper understanding of the role of solvent-assisted optical and CB engineering in optimizing the efficiency of PV systems. The DMSO was the best solvent, exhibiting an open circuit voltage (Voc) of 0.92 eV, a fill factor (FF) of 0.8994, a short circuit current (Jsc) of 36.12 mA/cm2, and a maximum incident power (Pmax) of 29.89 W, making it a promising choice for PV applications. This study can pave the way for developing PVs as more efficient and sustainable energy solutions.",

keywords = "Indaceno, Photovoltaic, Solvent-assisted engineering, TDDFT, TiO complexes",

author = "Hassan, {Abrar U.} and Sumrra, {Sajjad H.} and Yuchuan Li and Ayesha Mohyuddin and Sadaf Noreen and Saima Noreen and Nkungli, {Nyiang K.}",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = dec,

doi = "10.1016/j.mseb.2023.116855",

language = "English",

volume = "298",

journal = "Materials Science and Engineering: B",

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T2 - Optical and conduction band switching in indaceno donor moiety and its TiO2 adsorbed complexes for an efficient ON-OFF ratio

AU - Hassan, Abrar U.

AU - Sumrra, Sajjad H.

AU - Li, Yuchuan

AU - Mohyuddin, Ayesha

AU - Noreen, Sadaf

AU - Noreen, Saima

AU - Nkungli, Nyiang K.

PY - 2023/12

Y1 - 2023/12

N2 - This research paper explores the potential of solvent-assisted band engineering in an indaceno crystal, 9,18-bis(2,4,6-trimethylphenyl)dinaphtho[1,2-d:1,2-d']s-indaceno[1,2-b:5,6-b']bisthiophene (9,18-IDC), and TiO2 adsorbed complexes for breakthroughs in photovoltaic (PV) applications. Using density functional theory (DFT) calculations. The results demonstrate promising prospects for enhancing PV performance by conduction band (CB) engineering. In UV–Vis analysis, DMSO stands out as the most promising candidate exhibiting an absorption maxima (λmax) of 517 nm. These findings contribute to a deeper understanding of the role of solvent-assisted optical and CB engineering in optimizing the efficiency of PV systems. The DMSO was the best solvent, exhibiting an open circuit voltage (Voc) of 0.92 eV, a fill factor (FF) of 0.8994, a short circuit current (Jsc) of 36.12 mA/cm2, and a maximum incident power (Pmax) of 29.89 W, making it a promising choice for PV applications. This study can pave the way for developing PVs as more efficient and sustainable energy solutions.

AB - This research paper explores the potential of solvent-assisted band engineering in an indaceno crystal, 9,18-bis(2,4,6-trimethylphenyl)dinaphtho[1,2-d:1,2-d']s-indaceno[1,2-b:5,6-b']bisthiophene (9,18-IDC), and TiO2 adsorbed complexes for breakthroughs in photovoltaic (PV) applications. Using density functional theory (DFT) calculations. The results demonstrate promising prospects for enhancing PV performance by conduction band (CB) engineering. In UV–Vis analysis, DMSO stands out as the most promising candidate exhibiting an absorption maxima (λmax) of 517 nm. These findings contribute to a deeper understanding of the role of solvent-assisted optical and CB engineering in optimizing the efficiency of PV systems. The DMSO was the best solvent, exhibiting an open circuit voltage (Voc) of 0.92 eV, a fill factor (FF) of 0.8994, a short circuit current (Jsc) of 36.12 mA/cm2, and a maximum incident power (Pmax) of 29.89 W, making it a promising choice for PV applications. This study can pave the way for developing PVs as more efficient and sustainable energy solutions.

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KW - Photovoltaic

KW - Solvent-assisted engineering

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KW - TiO complexes

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