A theoretical study of non linear optical responses and photo-absorption in carbon doped boron cluster

Herein, we investigated the nonlinear optical (NLO) response and optical absorption spectra of the carbon doped boron cluster (CB10) along with its isomer within the principles of density functional theory (DFT) and time-dependent density functional theory (TDDFT) respectively. Optical absorption spectra of carbon doped boron cluster were computed using exchange-correlation functional such as; CAM-B3LYP and wb97xD employing 6-311++(2d,2p) basis set. The calculated absorption spectra of the studied compounds mostly fall in the ultraviolet (UV) and visible region in the range 246 nm-409 nm (B10), 231 nm-652 nm (B10C-I), and 236nm - 491 nm (B10C-II) for both the methods respectively. The most prominent peaks of the studied clusters were observed at around 312 nm, 233 nm and 266 nm respectively. In addition, we noticed a very minimal peak in the near visible region in the range between 609 nm–640 nm for all the studied clusters. However, we observed a red shift of around 82 nm for B10C-II cluster. Static polarizability and hyperpolarizabilities were also computed. It has been observed that the carbon doping enhance the NLO responses by narrowing its HOMO-LUMO gaps whereas reverse observation was found in case of its isomer computed. The results might open new perspectives for further development of designing novel promising electro-optical boron-based nanomaterial.