NDLI: Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells

Content Provider	Springer Nature Link
Author	Li, Hai Bin Zhang, Jian Zhao Zhang, Ji Wu, Yong Duan, Yi Ai Su, Zhong Min Geng, Yun
Copyright Year	2014
Abstract	Systematic density functional theory (DFT) and time-dependent DFT calculations on the geometry, electronic structure, absorption, and nonlinear optical (NLO) properties of experimentally synthesized organic sensitizers LCn (n = 1–3) used in dyes-sensitized solar cells (DSSCs) were performed to disclose the important influences of the planar triphenylamine donor and the extended π-linker on the DSSCs performance. The interaction of dye with I2 and the conduction band shift were also investigated to rationalize the difference in open-circuit photovoltage (V oc). The results demonstrated that the planarization of TPA donor and the extended conjugation of π-linker in sensitizers LC2 and LC3 could result in a red shift of absorption and a reduction in exciton binding energy, which is beneficial to enhance the matching degree of absorption of sensitizers with solar photon-flux spectrum and to improve the incident photon-to-current conversion efficiency, both contributing to the significant increase of photocurrent density as compared to reference dye LC1. It is also found that the calculated NLO properties correlated well with the photocurrent response of sensitizers, suggesting that NLO properties may be used as an effective tool for the fast screen and design of candidate sensitizers. As for candidate dyes Tn (n = 1–4) with different dithiophene blocks as π-linker, dye T1 with dithienosilole as π-linker may serve as a promising alternative to high-performance dye LC3. Figure The influences of the planarization of triphenylamine donor and the extended conjugation of π-linkers of organic sensitizers used in the dyes-sensitized solar cells on the photovoltaic performance were disclosed by the systematical theoretical calculations.
Starting Page	1
Ending Page	12
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	20
Issue Number	7
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2014-06-25
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Charge transfer Density functional theory Dyes-sensitized solar cells Exciton binding energy Nonlinear optics Triphenylamine Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study

Theoretical insight on novel donor-acceptor exTTF-based dyes for dye-sensitized solar cells

Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells

Tuning the electronic structures and related properties of phenothiazine-based donor-π-acceptor dyes for dye-sensitized solar cells: a theoretical study

Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations

TD-DFT investigation of D–π–A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs

Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit

On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes

Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes

Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells

Similar Documents

The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study

Theoretical insight on novel donor-acceptor exTTF-based dyes for dye-sensitized solar cells

Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells

Tuning the electronic structures and related properties of phenothiazine-based donor-π-acceptor dyes for dye-sensitized solar cells: a theoretical study

Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations

TD-DFT investigation of D–π–A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs

Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit

On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes

Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes

Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells