Second-order nonlinear optical property of carbon–boron–nitride heterostructure: Vertical carbon-segment into the BN nanosheet

Abstract

Due to wide applications in optoelectronic field, carbon-boron-nitride materials have attracted considerable interest from scientists. In the present work, the structures and first hyperpolarizility (βtot) of three closed shell isoelectronic structures BNC-n (n = 1–3) were investigated, in which BNC-n are designed by the increasing vertical carbon-segment doping into the BN nanosheet. Results show the βtot value of isoelectronic are increased with the increase of the doping carbon-segment. Among these isoelectronic structures, the βtot value (2.80 × 104 au) of BNC-3 is larger (19 times) than the 1.51 × 103 au of BNC-1. Correspondingly, the BNC-3 has the smallest transition energy (1.455 eV), which is obviously smaller than 3.884 eV of BNC-1. We hope the present work is beneficial for scientists to understand and design high performance nonlinear optical materials on carbon-boron-nitride hetero-materials.