Phase-Proportion-Dependent Structural Stability in c-BN/h-BN Heterostructures

Abstract

In this work, Density Functional Theory (DFT) calculations were employed to investigate the structural stability and magnetic behavior of c-BN/h-BN heterostructures with different phase proportions (20/80, 40/60, 50/50, 60/40, and 80/20). The results reveal that heterostructures containing thin c-BN regions (20/80 and 40/60) undergo pronounced structural reconstruction toward hexagonal-like configurations during relaxation. In contrast, higher c-BN concentrations (50/50, 60/40, and 80/20) preserve the coexistence of sp²- and sp³-like arrangements, exhibiting enhanced structural stability and reduced interfacial distortions. Additionally, localized magnetic ordering emerges only in the heterostructures that preserve the cubic domains, indicating a strong correlation between the magnetic response and the stability of the sp³ network. These findings demonstrate that the structural and magnetic properties of c-BN/h-BN heterostructures are strongly governed by the cubic phase proportion.

Keywords:
Density Functional Theory; c-BN/h-BN Heterostructures; Structural Stability