|Titolo:||Eﬀects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene|
|Data di pubblicazione:||2014|
|Citazione:||Eﬀects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene / Cardia R; Malloci G; Mattoni A; Cappellini G. - 118:28(2014), pp. 5170-5177.|
|Abstract:||We report a systematic comparative study on dibenzo- [b,def]chrysene (angular) and dibenzo[def,mno] chrysene (compact) polyaromatic hydrocarbons and their bis-triisopropylsilylethynyl (TIPS)-functionalized and perhalogenated (F, Cl) counterparts. We used density functional theory (DFT) and time-dependent DFT to quantify the eﬀects of morphology and chemical modiﬁcations on the electronic, optical, and transport properties. In particular, we compared electron aﬃnity, ionization energy, fundamental gap, optical absorption, exciton binding energy, and reorganization energies for holes and electrons. For both TIPS-functionaliza- tion and halogen substitutions, we found larger electron aﬃnities (nearly tripled with perchlorination). Ionization energies are found to be reduced for TIPS-functionalization (by ∼5%) and enhanced following halogen substitution (up to 17%). In both compact and angular dibenzochrysenes, the above trends reﬂect in a general reduction of the fundamental gap (up to 22%) following chemical modiﬁcation. The eﬀect of perhalogenation and TIPS-functionalization is always to increase molecular reorganization energies for both holes and electrons. Concerning the optical properties, we observe a redshift of the optical onset in all cases; for TIPS-functionalized molecules, in particular, we additionally found a remarkable enhancement of the absorption in the visible region.|
|Tipologia:||1.1 Articolo in rivista|
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