氟氰基取代对超分子弱作用及其光电性质影响的理论研究信息材料专业论文.docxVIP

AbstractOrganic Abstract Organic functional materials always processed in condensed state in devices．These condensed state formed by molecules with supermolecular interactions which can dramatically effect the photoelectronic properties and determine the ability of devices．Hence，it is very significant to investigate and understand the mechanism of these interactions． In this dissertation，The fluorine(F)and cyano(CN)substituent effect on supermolecular structures and their photoelectronic properties have been systematically studied by theoretical method，which including five sections： 1．The different substituent effects of F and CN in naphtho[2，3-b]thiophene(NaT)at the molecular and supramolecular levels ambipolar charge transport have been investigated．All the analyses(such reorganization energy,transfer integral，carrier mobility and on)show that F and CN are playing a distinct role in NaT derivatives and CN is more suitable than F for ambipolar charge transport in NaT． 2．The interactions between F CN subsitituted corannulene(electron-withdrawing)and pyrene coronene(electron-rich)have beed studied．The results show that CN can affect the electronic structure more strongly than F，induce remarkable polarization and enhance the absorption at long wavelength． 3．The interactions between pentagon--octagon-pentagon defect graphene(DG)and molecules with F and／or CN(FNa，TCNQ and F4TCNQ)were revealed．All the analyses indicate that the CN group in TCNQ and F4TCNQ，rather than the F group in FNa，exhibit much stronger interactions via wavefunction overlap with DG,changing the bands the Fermi level and enhancing the infrared light absorption significantly． 4．The interactions between F CN subsitituted(fluorene·thiophene)nanogrid(electron-rich) and C60(electron withdrawing)have beed investigated．The results show that both F and CN cannot change the energy level，but CN decrease the Pauli repulsion between grid and C60， therefore induce the delocalization of LUMO and also CN enhance th