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

摘要

Herein, we investigated the nonlinear optical (NLO) response and optical absorption spectra of the carbon doped boron cluster (CB_(10)) 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 (B_(10)), 231 nm-652 nm (B_(10)C-I), and 236 nm - 491 nm (B_(10)C-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 B_(10)C-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.