Effect of electron‐withdrawing groups on photovoltaic performance of thiophene‐vinyl‐thiophene derivative and benzochalcogenadiazole based copolymers: A computational study

• Published in: International journal of quantum chemistry Vol. 119; no. 18
• Main Authors: Bhattacharya, Labanya, Sahoo, Smruti R., Sharma, Sagar, Sahu, Sridhar
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.09.2019; Wiley Subscription Services, Inc
• Subjects: Absorption spectra; Charge transfer; Chemistry; Copolymers; Coupling (molecular); Density functional theory; Derivatives; DFT; Dipole moments; donor‐acceptor copolymer; Electrons; electron‐withdrawing groups; Energy conversion efficiency; Ethylene; Excitons; Intramolecular charge transfer; Molecular orbitals; Nitrogen dioxide; Optoelectronics; Physical chemistry; power conversion efficiency; Quantum physics; Substitutes

We report a density functional theory study of the effect of electron‐withdrawing groups such as –F, –CN, –NO2 on the geometrical, optoelectronic, intramolecular charge transfer (ICT), and photovoltaic properties of (E)‐1,2‐bis(5‐alkyl‐[2,3′‐bithiophene]‐2′‐yl)ethene (TVT‐T) based donor‐acceptor (D‐...