Zenghua Cai

Extraordinary Cation-Replace-Cation Antisite Defects Predominate in α-Phase Bi2SeO5

Abstract 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-prin...

Nature of point defects in bulk hexagonal diamond

Hexagonal diamond (HD), an exotic carbon allotrope recently synthesized in bulk form, exhibits superior mechanical properties compared to cubic diamond and holds promise for advanced industrial and quantum applications. Using first-principles calculations, we systematically inves...