Enhancing the reactivity, electronic, linear and non-linear optical properties of C45H15-like carbon nanocone doped with titanium dioxide, boron, and nitrogen: DFT and TD-DFT study

The density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d) were used to systematically evaluate the reactivity, electronic, linear and non-linear optical (NLO) properties of the titanium dioxide, boron and nitrogen-doping C45H15-like carbon nanocone. Due to this doping, the |HOMO-LUMO| energy gap of the initial carbon nanocone (CO) has narrowed considerably and some values of the |HOMO-LUMO| gap energy of the derivatives formed are lower than 1 eV. This result shows that some of the derivatives may be used as suitable semiconductor materials and others as highly demanded-superconducting materials in the electronics industry. In addition, all these studied derivatives showed a red-shifted absorption maximum, however only the obtained derivative by substituting both five carbon atoms with five nitrogen atoms and ten carbon atoms with ten boron atoms (N5B10) exhibits the highest absorption capacity in the visible range, implying that the latter could be a promising candidate in photovoltaic devices. Finally, the first-order hyperpolarizability values of all the formed derivatives are largely superior to that of the pure carbon nanocone (CO) and also to that of the reference compound para-nitroaniline (p-NA), which leads us to say that these formed derivatives may be suitable candidates for NLO applications. Also, according to our investigations, the boron and nitrogen atom arrangements established within our studied carbon nanocone predict exothermic reactions in contrast to the data collected in the literature that predict endothermic reactions. Furthermore, with respect to dopant enhancements to our studied carbon nanocone, it should be noted that the simultaneous manipulation of the boron and nitrogen heteroatoms with a higher probability of boron presence than nitrogen offers new opportunities to improve the overall C-5n H-2(5n) carbon nanocone properties with n >= 3.

Automated summary

The reactivity, electronic, linear and non-linear optical properties of titanium dioxide, boron and nitrogen-doping carbon nanocone were systematically evaluated using density functional theory (DFT) levels B3LYP, B3PW91 and CAM-B3LYP/6-31+G(d). The doping resulted in a significant reduction in the energy gap of the carbon nanocone, making some of the derivatives suitable for semiconductor materials and highly demanded-superconducting materials. The study also identified a derivative with high absorption capacity in the visible range, making it a potential candidate for photovoltaic devices. Additionally, the formed derivatives showed superior properties for non-linear optical applications and predicted exothermic reactions, contrary to previous literature findings. Manipulation of boron and nitrogen heteroatoms offers new opportunities to enhance the properties of carbon nanocones.