A DFT and TD-DFT computational study on the electronic and optical properties of BN nanoflakes: The case of circumacenes.

Cappellini G., Cardia R., Mocci P.

II - Fisica della materia
GSSI Ex ISEF - Aula C - Venerdì 27 h 15:30 - 19:00
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We report an investigation on the electronic and optical properties of some representive BN planar nanoflakes of interest for possible solid state applications. We focus in particular to the five first members of the BN analogues to circumacenes family (i.e., from coronene to circumpentacene). For the isolated gas-phase molecules we performed all electrons Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations with a localized Gaussian basis-set and the hybrid exchange-correlation functional B3LYP. For all compounds we calculate a series of molecular properties, namely electron affinities, ionization energies, fundamental energy-gaps, optical absorption spectra, and exciton binding energies [3,4]. We discuss the possible implications of the general trends observed for the above electronic and optical properties, with respect to both fundamental research and opto-electronic applications of these BN planar clusters.

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