Self-passivation mechanism and even-odd oscillation of bandgap in nanoribbons

¹ School of Physics and Laboratory of Zhong yuan Light, Zhengzhou University - Zhengzhou 450001, China
² Institute of Quantum Materials and Physics, Henan Academy of Science - Henan 450046, China

Received: 2 November 2025
Accepted: 15 December 2025

Abstract

Based on first-principles density functional theory (DFT) calculations, we systematically investigated the edge self-passivation mechanism and electronic properties of (2 × 1) reconstructed α-Te nanoribbons. Our results demonstrate that both armchair and zigzag tellurene nanoribbons (TNRs) achieve structural self-passivation through edge reconstruction. Specifically, armchair TNRs (a-TNRs) exhibit semiconducting behavior and their bandgaps display pronounced even-odd oscillations as a function of width. This oscillatory behavior originates from parity-dependent geometric symmetry, whereas the bandgap magnitude is determined by the competition between quantum confinement and edge effects. In contrast, zigzag TNRs (z-TNRs) exhibit metallic behavior that remains independent of nanoribbon width. These findings provide fundamental insights for the design of TNR-based nanoelectronic devices.