Structurally modulated D-π-D-A(Semiconductor) anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials
Abrar U. Hassan, Sajjad Hussain Sumrra, Muhammad Zubair, Ghulam Mustafa, Muhammad Faizan Nazar, Muhammad Nadeem Zafar
Topics & Concepts
Density functional theoryChemistrySemiconductorAcceptorTime-dependent density functional theoryElectron donorMarcus theoryBand gapElectron acceptorHybrid functionalComputational chemistryOptoelectronicsPhotochemistryMaterials scienceOrganic chemistryCondensed matter physicsPhysicsQuantum mechanicsCatalysisReaction rate constantKineticsNonlinear Optical Materials ResearchNonlinear Optical Materials StudiesLuminescence and Fluorescent Materials