Heterocyclic azo dyes for dye sensitized solar cells: A quantum chemical study

Mahmood, Asif; Tahir, Mudassir Hussain; Irfan, Ahmad; Al-Assiri, M.S.

doi:10.1016/j.comptc.2015.05.020

Cited by 79 publications

(22 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These organic dyes were then utilized as photosensitizers in DSSCs with conversion efficiencies of 4.17%, 3.26% and 2.59%, respectively. Furthermore, four organic azo dyes with carboxylic acid as the acceptor group were prepared by Mahmood et al [4]. The PCE of the DSSCs based on such synthesized dyes ranged from 3.56% to 3.64%.…”

Section: Resultsmentioning

confidence: 99%

“…All azo dyes showed absorbance in visible region and light harvesting efficiency. These dyes also pre− sented large Voc (1.037-1.128 eV) [4]. There are several reports on the azo food dye application in new technologies as sensor design [12][13][14]; nevertheless, there aren't studies or reports on the application of food azo dyes in DSSCs.…”

Section: Introductionmentioning

confidence: 99%

“…According to the pioneering work by Gratzel [3] dye sensitized solar cells (DSSCs) have been proposed as a device to convert solar energy into electrical energy. DSSCs are an inexpensive and environmental pho− tovoltaic technology compared to silicon solar cells [4]. Extensive research has been done for the improvement of the power conversion efficiency [5].…”

Section: Introductionmentioning

confidence: 99%

“…In the past few years, significant efforts have been devoted to the use of azo dyes as sensors [10]. Azo dyes combine their optical and electronic properties with good chemical stabil− ity and solution process ability [4], which can be used in DSSCs. There are few reports on the application of azo dyes as photosensitizers on DSSCs.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Characteristics of nanostructure dye-sensitized solar cells using food dyes

Hosseinnezhad

Rouhani

2016

Opto-Electronics Review

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Characteristics of nanostructure dye-sensitized solar cells using food dyes

Hosseinnezhad

Rouhani

2016

Opto-Electronics Review

View full text Add to dashboard Cite

“…However, to get the reliable results, the long‐range corrected (LC) functionals like LC−B3LYP, coulomb‐attenuating method (CAM−B3LYP) and PBE0 (PBE1PBE) are the promising candidates. In this work, CAM−B3LYP has been successfully utilized for evaluating the excited state properties of the dyes and dye anchored TiO 2 in DSSCs …”

Section: Introductionmentioning

confidence: 99%

Computational Investigation of the Influence of π‐Bridge Conjugation Order of Thiophene and Thiazole Units in Triphenylamine Based Dyes in Dye‐Sensitized Solar Cells

et al. 2018

View full text Add to dashboard Cite

In this study, ten triphenylamine based dyes were investigated by varying the π‐bridge size with a different order of thiophene and thiazole units to understand their potential use in dye‐sensitized solar cells (DSSCs). Geometry optimization, the energy levels and electron density of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and UV‐visible absorption spectra were calculated using density functional theory (DFT) and time‐dependent DFT (TD‐DFT) methods. The electron injection driving force, dye regeneration driving force, natural bond orbital (NBO) analysis of dye‐(TiO2)8 cluster and dye reorganization energy were calculated to predict the most suitable dyes for DSSC application. Dye 4 ((Z)‐2‐cyano‐3‐(2′‐((E)‐4‐(diphenylamino)styryl)‐[2, 5′‐bithiazol]‐4‐yl)acrylic acid) followed by Dye 6 ((Z)‐2‐cyano‐3‐(5‐(2‐((E)‐4‐(diphenylamino)styryl)thiazol‐5‐yl)thiophen‐3‐yl)acrylic acid) having two linker moieties were identified as the potential candidates.

show abstract

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Alwadai

Elqahtani

Khan

et al. 2022

J of Physical Organic Chem

View full text Add to dashboard Cite

Indeed, structural and electronic behavior of organic semiconductors control their performance for organic solar cells. To attain the higher performance a deeper understanding of materials is required. Here, multi-scale computational modeling is used to study the effect of structural variation on the halogen substitution. Quantum chemical calculations, molecular dynamics simulations and machine learning are used. Halogens are introduced at the terminal position of electron-acceptors and their electronic properties are further examined. Quantum chemical analysis has shown that fluorinated and chlorinated acceptors have lower exciton binding energy, higher transfer integral, and lower reorganization energy; suggesting that these acceptors are better than others. Moreover, the power conversion efficiency of newly designed acceptor materials is also predicted through already trained machine learning models. Fluorinated and chlorinated acceptors showed higher PCE, but the difference is not very large as compared with other acceptors. Further, the mixing behavior of the designed acceptors with the polymer donor PBDB-T is investigated using the Florgy-Huggins parameter. The molecular packing of donor and acceptor molecules is studied using radial distribution function. Fluorinated and chlorinated acceptors showed lower Florgy-Huggins parameter and free energy of mixing. We believe that multiscale modeling has the potential to explore various electronic and photovoltaic aspects of organic semiconductors even before synthesis.

show abstract

Heterocyclic azo dyes for dye sensitized solar cells: A quantum chemical study

Cited by 79 publications

References 44 publications

Characteristics of nanostructure dye-sensitized solar cells using food dyes

Characteristics of nanostructure dye-sensitized solar cells using food dyes

Computational Investigation of the Influence of π‐Bridge Conjugation Order of Thiophene and Thiazole Units in Triphenylamine Based Dyes in Dye‐Sensitized Solar Cells

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Contact Info

Product

Resources

About