Doping of Some Corannulenes of General Formula C 5n 2 H 5n ( N = 2,3,4) with Boron–nitride (B–N) Units at the Rim Position: Applications in Electronics, Optoelectronics and Nonlinear Optics Devices

The electronic, optoelectronic, linear and nonlinear optical (NLO) properties of some corannulenes of formula C 5n 2 H 5n (with n = [2,4]), doped with boron–nitride units at the rim position, have been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. This work aims to substitute B–N units at the rim position in some corannulene structures in order to propose new materials for electronic, optoelectronic and nonlinear optical applications. According to the investigations carried out, the analysis of the cohesive energies of the studied corannulene derivatives indicates that they are energetically stable materials. Based on the |HOMO–LUMO| energy gap values, we find that corannulenes doped with B–N units at the rim position exhibit the same semiconducting nature as the parent structure from which they derive. Moreover, the value of first-order hyperpolarizability ( β 0 ) of structures containing B–N isoelectronic units at the rim position in corannulenes is higher than that of the urea molecule considered as a reference molecule commonly used in nonlinear optics (NLO). We hope that the present work will also pave the way for the design of high-performance nonlinear optical materials based on boron–nitride-doped corannulene at the rim position. TD/B3LYP-D3/6–31 + G(d) calculations revealed that among the proposed derivatives, the compounds C 35 B 5 N 5 H 15 and C 70 B 5 N 5 H 20 exhibit high photo-current response in the visible range. This gives these new materials good performances for optoelectronic applications. Although all the studied properties of the doped structures with B–N units at the rim position are not better than those at the spoke position reported in the literature, these proposed systems have good capabilities to be used as suitable organic semiconductors in the photovoltaic field.