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We investigate defect properties in hexagonal boron nitride (hBN) which is attracting much attention as a single photon emitter. Using first-principles calculations, we find that nitrogen-vacancy defect  V N has a lower energy structure in  C 1 h symmetry in 1− charge state than the previously known  D 3 h symmetry structure. Noting that carbon has one more valence electron than boron species, our finding naturally points to the correspondence between  V N and  V N C B defects with one charge state difference between them, which is indeed confirmed by the similarity of atomic symmetries, density of states, and excitation energies. Since  V N C B is considered as a promising candidate for the source of single photon emission, our study suggests  V N as another important candidate worth attention, with its simpler form without the incorporation of foreign elements into the host material.

advances in condensed matter physics

Analogous Atomic and Electronic Properties between <math xmlns="http://www.w3.org/1998/Math/MathML" id="M1"> <msub> <mrow> <mi>V</mi> </mrow> <mrow> <mi>N</mi> </mrow> </msub> </math> and <math xmlns="http://www.w3.org/1998/Math/MathML" id="M2"> <msub> <mrow> <mi>V</mi> </mrow> <mrow> <mi>N</mi> </mrow> </msub> <msub> <mrow> <mi>C</mi> </mrow> <mrow> <mi>B</mi> </mrow> </msub> </math> Defects in Hexagonal Boron Nitride

Analogous Atomic and Electronic Properties between V N and V N C B Defects in Hexagonal Boron Nitride

Analogous Atomic and Electronic Properties between $V_{N}$ and $V_{N} C_{B}$ Defects in Hexagonal Boron Nitride