Issue 2, 2025

A density functional theory study of two-dimensional bismuth selenite: layer-dependent electronic, transport and optical properties with spin–orbit coupling

Abstract

Recently, atomic-thickness van der Waals (vdW) layered bismuth selenite (Bi2SeO5) has been successfully synthesized, not only expanding the family of two-dimensional (2D) materials, but also playing a pivotal role in the advancement of 2D electronics as a high-κ dielectric. In this work, we systematically study the basic properties of 2D Bi2SeO5 through first-principles calculations, focusing on the spin–orbit coupling (SOC) effect and layer-dependent behaviors. The results show that SOC can adjust the bandgap of bulk/2D Bi2SeO5 from direct to indirect, with the bandgap decreasing upon increasing the thickness due to quantum confinement. Importantly, we observe that SOC has a negligible effect on the valence band edge but significantly impacts the conduction band edge, due to the specific distribution of the Bi-p orbital. We also explore the vdW magnetic tunneling junction based on 2D Bi2SeO5, which can exhibit significant tunneling magnetoresistance between the parallel and antiparallel magnetic alignments of electrodes, e.g. 900% for 1L and 1800% for 2L. As for the optical properties, strong layer dependence is also verified, and the large absorption coefficient is determined to be ∼106 cm−1. At last, we also explore the piezoelectric properties. Overall, layered Bi2SeO5 is a potential candidate material for electronic device and optoelectronic applications, as well as nano-spintronic applications.

Graphical abstract: A density functional theory study of two-dimensional bismuth selenite: layer-dependent electronic, transport and optical properties with spin–orbit coupling

Supplementary files

Article information

Article type
Paper
Submitted
01 Oct 2024
Accepted
02 Dec 2024
First published
03 Dec 2024

Phys. Chem. Chem. Phys., 2025,27, 687-695

A density functional theory study of two-dimensional bismuth selenite: layer-dependent electronic, transport and optical properties with spin–orbit coupling

Y. Wang, J. Zhang, X. Zhang, C. Hua, Y. Lu and X. Tao, Phys. Chem. Chem. Phys., 2025, 27, 687 DOI: 10.1039/D4CP03782K

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