Optical Properties of Pristine and Li-Adatom-Functionalized B2N Monolayers: A First-Principles Prediction of Anisotropic and Tunable Response
DOI:
https://doi.org/10.55981/jsmi.2026.15982Abstract
This study investigates the electronic structure and linear optical response of pristine and Li-adatom-functionalized B2N monolayers using first-principles density functional theory (DFT). To account for the inherent in-plane anisotropy of B2N, a comprehensive set of linear optical functions including the dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, and optical conductivity was systematically evaluated for incident light polarized along the crystallographic x, y, and z axes. For pristine B2N, a direct bandgap of 0.70 eV and an optical absorption onset at 2.8 eV were identified, indicating significant in-plane optical anisotropy. Upon Li functionalization, the bandgap narrows to an indirect 0.50 eV, while the absorption onset exhibits a redshift to 2.4 eV, accompanied by a distinct modulation in the anisotropic spectral profiles. These results characterize the fundamental optical properties of B2N and demonstrate that Li-adatom functionalization facilitates polarization-sensitive photodetection operating within the visible-light spectrum.
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