Sep 2026
Extraordinary Cation-Replace-Cation Antisite Defects Predominate in α-Phase Bi2SeO5
As a newly identified single-crystalline van der Waals dielectric with a high dielectric constant, α-phase Bi2SeO5 (α-BSO) plays a pivotal role in advancing 2D electronic devices. In this work, we systematically investigate the defect properties of α-BSO using first-principles calculations based on a hybrid functiona...
Guliqinayi Alimu, Fei-Fan Bian, Ya-Feng Zhang et al.
· Journal of Physical Chemistr... · 0 citations