Abstract
We present a computational study on the electronic and optical properties of a representative C-made and Boron-Nitride-made (BN) planar molecule of interest for potential applications in the solid state domain. In particular, we analyzed the case of Coronene (C24H12) in its BN and perfluorinated analogues. We performed all electrons Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) calculations using a localized Gaussian basis-set in combination with a hybrid exchange-correlation functional. For all the systems we have calculated different electronic properties and the optical absorption spectra. A discussion on the possible implications of the general trends, observed for the BN-made clusters properties as compared to their C-based parents, will be given.
Highlights
IntroductionIn the optoelectronics branch, a high interest and a deep attention has been covered by small molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), playing a meaning role for both the unrestrainable growth of the modern application areas and the theoretical research field
We performed all electrons Density Functional Theory (DFT) and Time Dependent-DFT (TD-DFT) calculations using a localized Gaussian basis-set in combination with a hybrid exchange-correlation functional
During the recent past, in the optoelectronics branch, a high interest and a deep attention has been covered by small molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), playing a meaning role for both the unrestrainable growth of the modern application areas and the theoretical research field
Summary
In the optoelectronics branch, a high interest and a deep attention has been covered by small molecules, known as Polycyclic Aromatic Hydrocarbons (PAHs), playing a meaning role for both the unrestrainable growth of the modern application areas and the theoretical research field. We used the ∆SCF scheme [26, 29] Within this method the vertical electron affinities (EAV ) and ionization energies (IEV ) can be calculated as differences between the ground-state total energy of the neutral system, En0, and the energies of the charged species (the anion Ea0 and the cation Ec0, respectively), in correspondence of the neutral geometry. This permits the evaluation of the quasi-particle (QP) gap (known as ”fundamental gap”), which in the ∆SCF scheme is defined as follows: Egap = IEV − EAV = (Ec0 − En0) − (En0 − Ea0).
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