Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells

Md Al Mamunur Rashid; Dini Hayati; Kyungwon Kwak; Jongin Hong

doi:10.3390/nano10050914

Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells

Md Al Mamunur Rashid, Dini Hayati, Kyungwon Kwak, Jongin Hong

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

69 Citations (Scopus)

Abstract

Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (J_sc) and open circuit voltage (V_oc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO₂)₉ anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.

Original language	English
Article number	914
Journal	Nanomaterials
Volume	10
Issue number	5
DOIs	https://doi.org/10.3390/nano10050914
Publication status	Published - 2020 May

Bibliographical note

Funding Information:
Funding: This research was supported by the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Ministry of Trade, Industry and Energy (MTIE) of Korea (No. 20193010014740), the National Research Foundation of Korea (NRF) Grant funded by the Ministry of Science and ICT (MSIT) for First-Mover Program for Accelerating Disruptive Technology Development (NRF-2018M3C1B9088457), and Basic Science Research Program through the NRF funded by the Ministry of Education (NRF-2019R1F1A1063669).

Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Keywords

Azobenzene
Density functional theory
Dye-sensitized solar cells

ASJC Scopus subject areas

General Chemical Engineering
General Materials Science

UN SDGs

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

Access to Document

10.3390/nano10050914

Cite this

@article{8ae16cee852a4709be704eb7dd88bb86,

title = "Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells",

abstract = "Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (Jsc) and open circuit voltage (Voc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO2)9 anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.",

keywords = "Azobenzene, Density functional theory, Dye-sensitized solar cells",

author = "Rashid, {Md Al Mamunur} and Dini Hayati and Kyungwon Kwak and Jongin Hong",

note = "Funding Information: Funding: This research was supported by the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Ministry of Trade, Industry and Energy (MTIE) of Korea (No. 20193010014740), the National Research Foundation of Korea (NRF) Grant funded by the Ministry of Science and ICT (MSIT) for First-Mover Program for Accelerating Disruptive Technology Development (NRF-2018M3C1B9088457), and Basic Science Research Program through the NRF funded by the Ministry of Education (NRF-2019R1F1A1063669). Publisher Copyright: {\textcopyright} 2020 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2020",

month = may,

doi = "10.3390/nano10050914",

language = "English",

volume = "10",

journal = "Nanomaterials",

issn = "2079-4991",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "5",

}

TY - JOUR

T1 - Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells

AU - Rashid, Md Al Mamunur

AU - Hayati, Dini

AU - Kwak, Kyungwon

AU - Hong, Jongin

N1 - Funding Information: Funding: This research was supported by the Korea Institute of Energy Technology Evaluation and Planning (KETEP) grant funded by the Ministry of Trade, Industry and Energy (MTIE) of Korea (No. 20193010014740), the National Research Foundation of Korea (NRF) Grant funded by the Ministry of Science and ICT (MSIT) for First-Mover Program for Accelerating Disruptive Technology Development (NRF-2018M3C1B9088457), and Basic Science Research Program through the NRF funded by the Ministry of Education (NRF-2019R1F1A1063669). Publisher Copyright: © 2020 by the authors. Licensee MDPI, Basel, Switzerland.

PY - 2020/5

Y1 - 2020/5

N2 - Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (Jsc) and open circuit voltage (Voc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO2)9 anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.

AB - Two donor-π-spacer-acceptor (D-π-A) organic dyes were designed as photochromic dyes with the same π-spacer and acceptor but different donors, based on their electron-donating strength. Various structural, electronic, and optical properties, chemical reactivity parameters, and certain crucial factors that affect short-circuit current density (Jsc) and open circuit voltage (Voc) were investigated computationally using density functional theory and time-dependent density functional theory. The trans-cis isomerization of these azobenzene-based dyes and its effect on their properties was studied in detail. Furthermore, the dye-(TiO2)9 anatase nanoparticle system was simulated to understand the electronic structure of the interface. Based on the results, we justified how the trans-cis isomerization and different donor groups influence the physical properties as well as the photovoltaic performance of the resultant dye-sensitized solar cells (DSSCs). These theoretical calculations can be used for the rapid screening of promising dyes and their optimization for photochromic DSSCs.

KW - Azobenzene

KW - Density functional theory

KW - Dye-sensitized solar cells

UR - http://www.scopus.com/inward/record.url?scp=85084508056&partnerID=8YFLogxK

U2 - 10.3390/nano10050914

DO - 10.3390/nano10050914

M3 - Article

AN - SCOPUS:85084508056

SN - 2079-4991

VL - 10

JO - Nanomaterials

JF - Nanomaterials

IS - 5

M1 - 914

ER -

Theoretical investigation of azobenzene-based photochromic dyes for dye-sensitized solar cells

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this