A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

Louis Charl Cloete Coetzee; Adedapo Sunday Adeyinka; Nomampondo Magwa

doi:10.1007/s00894-021-04975-y

A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

Louis Charl Cloete Coetzee, Adedapo Sunday Adeyinka, Nomampondo Magwa

Chemical Sciences

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

2 Citations (Scopus)

Abstract

Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φ_f) and charge collection (η_c) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.

Original language	English
Article number	353
Journal	Journal of Molecular Modeling
Volume	27
Issue number	12
DOIs	https://doi.org/10.1007/s00894-021-04975-y
Publication status	Published - Dec 2021

Keywords

Acceptor
DFT
Donor
DSSCs
TD-DFT
π-Spacer

ASJC Scopus subject areas

Catalysis
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
Computational Theory and Mathematics

UN SDGs

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

Access to Document

10.1007/s00894-021-04975-y

Cite this

@article{900de396742c420d8eb1aad75eda947d,

title = "A theoretical investigation of decorated novel triazoles as DSSCs in PV devices",

abstract = "Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye{\textquoteright}s incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.",

keywords = "Acceptor, DFT, Donor, DSSCs, TD-DFT, π-Spacer",

author = "Coetzee, {Louis Charl Cloete} and Adeyinka, {Adedapo Sunday} and Nomampondo Magwa",

note = "Publisher Copyright: {\textcopyright} 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.",

year = "2021",

month = dec,

doi = "10.1007/s00894-021-04975-y",

language = "English",

volume = "27",

journal = "Journal of Molecular Modeling",

issn = "1610-2940",

publisher = "Springer Verlag",

number = "12",

}

TY - JOUR

T1 - A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

AU - Coetzee, Louis Charl Cloete

AU - Adeyinka, Adedapo Sunday

AU - Magwa, Nomampondo

PY - 2021/12

Y1 - 2021/12

N2 - Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.

AB - Some novel metal-free 1,2,4-triazole compounds A1-A8, based on the 3,5-bis(2-hydroxyphenyl)-1,2,4-triazole derivatives were examined for photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to test their suitability as metal-free organic dyes for use in dye-sensitized solar cells (DSSCs). Through deductive logic, the fluorescence emission (Φf) and charge collection (ηc) efficiencies of these compounds as dyes were obtained and used to determine each dye’s incident conversion efficiency (IPCE). From the analyses, A2 displayed the highest IPCE value, followed by A6 and A1. This technique is restricted to evaluating compounds for potential metal-free organic dyes only.

KW - Acceptor

KW - DFT

KW - Donor

KW - DSSCs

KW - TD-DFT

KW - π-Spacer

UR - http://www.scopus.com/inward/record.url?scp=85119082271&partnerID=8YFLogxK

U2 - 10.1007/s00894-021-04975-y

DO - 10.1007/s00894-021-04975-y

M3 - Article

C2 - 34779931

AN - SCOPUS:85119082271

SN - 1610-2940

VL - 27

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 12

M1 - 353

ER -

A theoretical investigation of decorated novel triazoles as DSSCs in PV devices

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this