PMID- 38157087
OWN - NLM
STAT- Publisher
LR  - 20231229
IS  - 1573-4994 (Electronic)
IS  - 1053-0509 (Linking)
DP  - 2023 Dec 29
TI  - Design and Exploration of Benzene Like Azobis Triazoles for Long-range Push-Pull 
      Photo-Switching Attributes.
LID - 10.1007/s10895-023-03532-5 [doi]
AB  - This research paper presents a comprehensive study on the design and photovoltaic 
      parameters of azobenzene type 24 photo switches (PSs) of triazole by density 
      functional theory (DFT). The focus was on investigating how to create a 
      long-range push-pull effect of different substituents on the PS properties for 
      their application in photovoltaics by further substituent decoration. Their range 
      of values for the maximum wavelength (lambda(max)) ranged 315-556 nm while their 
      HOMO-LUMO energies (E(gaps)) were 0.57-6.35eV. The stability of the PS was 
      evaluated by measuring hardness (eta) and softness (sigma) values. Additionally, 
      photovoltaic parameters such as open-circuit voltage (V(oc)), short-circuit 
      current density (Jsc), fill factor (FF), and maximum power (P(max)) were 
      calculated to assess the performance of the PS as photovoltaic materials. The 
      results revealed that PSs 6 exhibited promising photovoltaic parameters to 
      include V(oc) values ranging from 0.4-1.63eV, FF values ranging from 
      0.5438-0.929, J(sc) values ranging from 19.27-50.75 mA/cm(2), and P(max) values 
      ranging from 14.72-75.91W. This indicates its potential as an efficient 
      light-harvesting material for photovoltaic applications. Moreover, this study 
      presents a pioneering investigation on the correlation between rotational 
      velocity (R) and Mayer bond index (MBI) for the first time. The findings revealed 
      a significant correlation between R and MBI, providing valuable insights into the 
      structural dynamics of the PS. This novel finding opens up new avenues for 
      understanding the structural dynamics of PS and their potential applications in 
      various fields, including photovoltaics. The study provides valuable insights 
      into the structure-property relationships of azobenzene-based PS and their 
      suitability for photovoltaic devices. Further investigations are warranted to 
      optimize the design of the PS, enhance their photovoltaic performance, and 
      explore the underlying mechanisms of the correlation between R and MBIs.
CI  - (c) 2023. The Author(s), under exclusive licence to Springer Science+Business 
      Media, LLC, part of Springer Nature.
FAU - Hassan, Abrar U
AU  - Hassan AU
AD  - Lunan Research Institute of Beijing Institute of Technology, 888 Zhengtai Road, 
      Tengzhou, 277599, China. 7520230166@bit.edu.cn.
AD  - School of Materials Science and Engineering, Beijing Institute of Technology, 
      Beijing, 100081, China. 7520230166@bit.edu.cn.
FAU - Sumrra, Sajjad H
AU  - Sumrra SH
AD  - Department of Chemistry, University of Gujrat, Gujrat, 50700, Punjab, Pakistan.
FAU - Zubair, Muhammad
AU  - Zubair M
AD  - Department of Chemistry, University of Gujrat, Gujrat, 50700, Punjab, Pakistan.
FAU - Mohyuddin, Ayesha
AU  - Mohyuddin A
AD  - Department of Chemistry, School of Science, University of Management and 
      Technology, Lahore, 54770, Pakistan.
FAU - Mustafa, Ghulam
AU  - Mustafa G
AD  - Department of Chemistry, University of Gujrat, Gujrat, 50700, Punjab, Pakistan.
LA  - eng
PT  - Journal Article
DEP - 20231229
PL  - Netherlands
TA  - J Fluoresc
JT  - Journal of fluorescence
JID - 9201341
SB  - IM
OTO - NOTNLM
OT  - Maximum power; Mayer bond index
OT  - Open circuit voltage
OT  - Photoswitch; DFT
EDAT- 2024/01/02 11:45
MHDA- 2024/01/02 11:45
CRDT- 2023/12/29 11:11
PHST- 2023/11/04 00:00 [received]
PHST- 2023/11/26 00:00 [accepted]
PHST- 2024/01/02 11:45 [medline]
PHST- 2024/01/02 11:45 [pubmed]
PHST- 2023/12/29 11:11 [entrez]
AID - 10.1007/s10895-023-03532-5 [pii]
AID - 10.1007/s10895-023-03532-5 [doi]
PST - aheadofprint
SO  - J Fluoresc. 2023 Dec 29. doi: 10.1007/s10895-023-03532-5.