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All Journal Jurnal Sains Materi Indonesia
Siti Zulaehah
Universitas Muhammadiyah Purwkerto
Engineering Industrial & Manufacturing Engineering Materials Science & Nanotechnology

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Optical Properties of Pristine and Li-Adatom-Functionalized B2N Monolayers: A First-Principles Prediction of Anisotropic and Tunable Response Siti Zulaehah; Eqwar Saputra; Syaukaty Yasinta; Alfiah Zahro Nuraini; Anwar Ma’ruf
Jurnal Sains Materi Indonesia Vol. 28 No. 1 (2026): Jurnal Sains Materi Indonesia
Publisher : BRIN Publishing (Penerbit BRIN)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55981/jsmi.2026.15982

Abstract

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.
Co-Authors Alfiah Zahro Nuraini Anwar Ma’ruf Saputra, Eqwar Syaukaty Yasinta