NDLI: Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials

Content Provider	Springer Nature Link
Author	Calbo, Joaquín Viruela, Rafael Aragó, Juan Ortí, Enrique
Copyright Year	2017
Abstract	This work presents an analysis of the evolution of the structural, electronic and optical properties of a series of benzotrithiophene (BTT) derivatives, decorated with peripheral electron-donor bulky groups, with potential as hole-transporting materials (HTMs) in perovskite solar cells. The analysis is performed on the basis of density functional theory calculations. Theoretical calculations show that the bulky p-methoxydiphenylamine (OMeDPA) and p-methoxydiphenylamine-substituted carbazole (OMeDPAC) groups give rise to highly congested molecular structures. In contrast, the incorporation of p-methoxytriphenylamine (OMeTPA) groups leads to an almost planar structure that is suited for an optimal stacking aggregation with beneficial implications in the charge transport and in the performance of the photovoltaic device. The electronic properties calculated for neutral and cation species reveal the good electron-donor behavior of the BTT derivatives. The small reorganization energies calculated for the BTT derivatives are similar to those reported for other excellent HTMs and support the potential of the sulfur-rich BTT core to design new π-conjugated HTMs. Calculations properly account for the changes observed in the absorption spectra of the BTT derivatives as a function of the peripheral groups attached. Whereas the OMeDPA and OMeTPA groups produce an intensity increase and a red shift of the main absorption band, the OMeDPAC group shifts this band to the blue.
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	1432881X
Journal	Theoretical Chemistry Accounts
Volume Number	136
Issue Number	6
e-ISSN	14322234
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-05-23
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Hole-transporting materials Benzotrithiophene derivatives Reorganization energies Electronic structure Density functional theory calculations Theoretical and Computational Chemistry Inorganic Chemistry Organic Chemistry Physical Chemistry Atomic/Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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

Functional constructions with specified functional derivatives

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

Computational prediction of the endohedral metalloborofullerenes Ti n @B40 (n = 1, 2)

DFT approaches to transport calculations in magnetic single-molecule devices

Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes

DFT modelling of the infrared spectra for isolated and aqueous forms of adenine

Electronic structure of nitrogen-containing intracomplex nickel(II) compounds based on ultraviolet photoelectron spectra and density functional theory

Substituent effects on the properties related to detonation performance and stability for pentaprismane derivatives

Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials

Similar Documents

Functional constructions with specified functional derivatives

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

Computational prediction of the endohedral metalloborofullerenes Ti n @B40 (n = 1, 2)

DFT approaches to transport calculations in magnetic single-molecule devices

Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes

DFT modelling of the infrared spectra for isolated and aqueous forms of adenine

Electronic structure of nitrogen-containing intracomplex nickel(II) compounds based on ultraviolet photoelectron spectra and density functional theory

Substituent effects on the properties related to detonation performance and stability for pentaprismane derivatives

Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials