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O: Fachverband Oberflächenphysik

O 38: Poster 2D Materials: Stacking and Heterostructures (joint session O/HL)

O 38.1: Poster

Dienstag, 18. März 2025, 13:30–15:30, P3

Stability and electronic properties of double-layer o-B2N2 in different stacking modes — •Na Li and Claudia Draxl — Department Physics and CSMB, Humboldt-Universit at zu Berlin, D-12489 Berlin, Germany

Two-dimensional orthorhombic boron nitride (o-B2N2) has recently attracted significant attention due to its direct band gap of approximately 1.7eV and excellent visible-light absorption properties. In its layered conformations, the stacking order plays a crucial role in determining the material’s stability as well as its electronic and optical properties. In this study, we employ the all-electron full potential code exciting to perform first-principles calculations of four high-symmetry bilayer stacking sequences of o-B2N2, regarding their relative stability and their electronic properties. Our calculations reveal that the AB’ stacking sequence has the lowest energy and an optimized interlayer distance of 3.52 Å. The bandgaps of the AA and AA’ stacking sequences are reduced relative to the monolayer, where AA’ exhibits even semi-metallic behavior. In contrast, the AB and AB’ stacking sequences show slightly increased direct bandgaps.

Keywords: Density functional theory; 2D o-B2N2; Electronic property; Bilayer stacking