Investigation of spin-polarized electronic states of CBVN defects in h-BN monolayers

• Published in: Solid state communications 2025-04, Vol.398, p.115855, Article 115855
• Main Authors: Sarikavak-Lisesivdin, Beyza, Ezen, Cagatay, Lisesivdin, Sefer Bora
• Format: Article
• Language: English
• Subjects: CBVN defect; Density function theory; Hexagonal boron nitride
• ISSN: 0038-1098
• DOI: 10.1016/j.ssc.2025.115855

This study presents an investigation of the electronic properties of the nitrogen-vacancy adjacent to carbon substitution of boron (CBVN) color center in hexagonal boron nitride (h-BN) monolayers, utilizing first-principles density functional theory (DFT) calculations. To understand the effects of this defect on the electronic structure, density of states (DOS), partial DOS (PDOS) behaviors, electron and spin distributions, and charge analysis methods were used. The PDOS analysis provides essential information about the defect-related states and contributions of orbitals from different atoms to each state. Comparisons of charge distributions obtained via Yu-Trinkle, Bader, and Voronoi methods show the reliability of atomic-basin-centered approaches such as Yu-Trinkle and Bader are suggested to be consistent methods for analyzing localized defects. These results contribute to the fundamental understanding of defect engineering in h-BN and can suggest pathways for developing emerging materials for quantum information processing and nanophotonics. •Spin-polarized states of the CBVN color center in h-BN monolayers are studied via DFT.•PDOS analysis clarifies orbital contributions to CBVN defect-related states.•CBVN charge distribution is analyzed using various charge transfer methods.•Atomic-basin-centered approaches such as Yu-Trinkle and Bader are suggested for analyzing localized defects.