Nonlinear optical (NLO) response of boron phosphide nanosheet by alkali metals doping: A DFT study

Abstract

Nonlinear optical (NLO) materials have earned popularity in the research community due to their widespread uses. For the first time, boron phosphide (BP) nanosheets doped with alkali metals are theoretically explored in this study. The geometric, stability, electronics, and nonlinear optical characteristics are investigated by DFT calculations. The negative interaction energy values predict the stability of newly designed complexes. Alkali metals doping on BP nanosheets narrowed the E(H-L) gap. The E(H-L) gap has been observed to be decreased up to 0.69 eV for doped isomers. The maximum calculated first hyperpolarizability of the designed compounds is 4.14 × 105 au at CAM-B3LYP/6–311++G(d,p). The charge transfer, the contribution of different segments and interaction among them are evaluated by NBO, DOS spectra, and NCI analyses. The TD-DFT calculation illustrates that λmax of the isomers are in the visible and near IR region and transparent in the ultraviolet region. This research is likely to result in the production of new NLO materials with good NLO response.