Abstract
We report a comparative computational analysis on the electronic and optical properties of some emblematic carbonaceous planar molecules after BN substitutions. In particular, we focused on Coronene (C24H12) and Ovalene (C32H14) molecules (belonging to the Circumacenes family) after different hexagonal-Boron-Nitride-ring insertions. We have performed all-electrons Density Functional Theory and Time Dependent DFT calculations using a localized Gaussian basis-set combined with the hybrid exchange-correlation functional B3LYP. For all the systems, we calculate the main molecular electronic and optical properties and we discuss if the mixed C-BN-ring-substituted clusters could be a potential attractive alternative or integration with respect to their C-made compounds, for both fundamental and application research.
Highlights
Not so long, the class of Polycyclic Aromatic Hydrocarbons (PAHs) has stimulated a considerable attention in optoelectronics, covering a significant position, from fundamental physics research to the development of several applications
We selected the Circumacenes1, since they posses attractive novel properties [2, 3]. These symmetric and planar molecules can be considered as finite portions of Graphene, their infinite counterpart [4]
The BN compound is formed by the union of B and N atoms in the same percentage and has various crystalline forms, isoelectronic with respect to the elementary C-made structure, among which the cubic form (c-BN) which is the counterpart of diamond and the hexagonal form (h-BN) analogous of the C-made graphite [7]
Summary
The class of Polycyclic Aromatic Hydrocarbons (PAHs) has stimulated a considerable attention in optoelectronics, covering a significant position, from fundamental physics research to the development of several applications These small molecules, are usually employed as active elements in many optoelectronic devices (from light-emitting diodes (LEDs) and photovoltaic cells to liquid crystals and organic thin-film field-effect transistors [1]). We pay our attention on the first two members of the Circumacenes (see Fig. 1), after two different BN-rings insertions: namely, BN-ring substitution of the central core (R, which consists of 1 ring for Coronene and 2 rings for Ovalene) and by BN-stripe (S, which consists of 3 adjacent rings for Coronene and 4 adjacent rings for Ovalene) This new form of BN/C-hybrid materials could be useful in bandgap-engineering applications having electronic and optical properties distinguished from those of either Graphene or h-BN [16]. A general increase of EAV (up to ∼ 3 times for C and up to ∼ 100% for O) take place for both Coronene and Ovalene
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