Research paperComputational DFTStark Shift from Quantum Defects in Hexagonal Boron NitridePei Li, Ran Xu, Bing Huang, Song LiarXiv·2025·10.1103/p82z-zxcb·arXiv:2502.05490AbstractColor centers in hexagonal boron nitride are promising single-photon emitters, but their microscopic structures remain difficult to identify experimentally. Using first-principles calculations, this work investigates Stark shifts of several candidate quantum defects in hBN under an external electric field perpendicular to the layers. The results show that local symmetry and out-of-plane distortion determine whether the Stark response is quadratic, linear, or quasi-quadratic, and that the dielectric environment significantly affects the shift. The study provides a route to identifying emitters in hBN and understanding electric-field tuning of their emission.Read more
6×6 trilayer hBN slab supercell with a central-layer CB defect used for Stark-shift calculations.1 propertySimulated Supercell DfthBNStudied MaterialCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBCN₂ defect.1 propertySimulated Supercell DfthBNStudied MaterialCBCN₂ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB₃ defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB₃ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBON defect.1 propertySimulated Supercell DfthBNStudied MaterialCBON defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer VNCB defect.No measurements recordedSimulated Supercell DfthBNStudied MaterialVNCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer B dangling-bond defect.1 propertySimulated Supercell DfthBNStudied MaterialB dangling-bond defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer BN substitution defect.1 propertySimulated Supercell DfthBNStudied MaterialBN substitution defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB defect in hBNStudied MaterialExpand
Research paperComputational DFTStark Shift from Quantum Defects in Hexagonal Boron NitridePei Li, Ran Xu, Bing Huang, Song LiarXiv·2025·10.1103/p82z-zxcb·arXiv:2502.05490AbstractColor centers in hexagonal boron nitride are promising single-photon emitters, but their microscopic structures remain difficult to identify experimentally. Using first-principles calculations, this work investigates Stark shifts of several candidate quantum defects in hBN under an external electric field perpendicular to the layers. The results show that local symmetry and out-of-plane distortion determine whether the Stark response is quadratic, linear, or quasi-quadratic, and that the dielectric environment significantly affects the shift. The study provides a route to identifying emitters in hBN and understanding electric-field tuning of their emission.Read more
6×6 trilayer hBN slab supercell with a central-layer CB defect used for Stark-shift calculations.1 propertySimulated Supercell DfthBNStudied MaterialCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBCN₂ defect.1 propertySimulated Supercell DfthBNStudied MaterialCBCN₂ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB₃ defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB₃ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBON defect.1 propertySimulated Supercell DfthBNStudied MaterialCBON defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer VNCB defect.No measurements recordedSimulated Supercell DfthBNStudied MaterialVNCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer B dangling-bond defect.1 propertySimulated Supercell DfthBNStudied MaterialB dangling-bond defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer BN substitution defect.1 propertySimulated Supercell DfthBNStudied MaterialBN substitution defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB defect in hBNStudied MaterialExpand
Research paperComputational DFTStark Shift from Quantum Defects in Hexagonal Boron NitridePei Li, Ran Xu, Bing Huang, Song LiarXiv·2025·10.1103/p82z-zxcb·arXiv:2502.05490AbstractColor centers in hexagonal boron nitride are promising single-photon emitters, but their microscopic structures remain difficult to identify experimentally. Using first-principles calculations, this work investigates Stark shifts of several candidate quantum defects in hBN under an external electric field perpendicular to the layers. The results show that local symmetry and out-of-plane distortion determine whether the Stark response is quadratic, linear, or quasi-quadratic, and that the dielectric environment significantly affects the shift. The study provides a route to identifying emitters in hBN and understanding electric-field tuning of their emission.Read more
6×6 trilayer hBN slab supercell with a central-layer CB defect used for Stark-shift calculations.1 propertySimulated Supercell DfthBNStudied MaterialCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBCN₂ defect.1 propertySimulated Supercell DfthBNStudied MaterialCBCN₂ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB₃ defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB₃ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBON defect.1 propertySimulated Supercell DfthBNStudied MaterialCBON defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer VNCB defect.No measurements recordedSimulated Supercell DfthBNStudied MaterialVNCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer B dangling-bond defect.1 propertySimulated Supercell DfthBNStudied MaterialB dangling-bond defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer BN substitution defect.1 propertySimulated Supercell DfthBNStudied MaterialBN substitution defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB defect in hBNStudied MaterialExpand
Research paperComputational DFTStark Shift from Quantum Defects in Hexagonal Boron NitridePei Li, Ran Xu, Bing Huang, Song LiarXiv·2025·10.1103/p82z-zxcb·arXiv:2502.05490AbstractColor centers in hexagonal boron nitride are promising single-photon emitters, but their microscopic structures remain difficult to identify experimentally. Using first-principles calculations, this work investigates Stark shifts of several candidate quantum defects in hBN under an external electric field perpendicular to the layers. The results show that local symmetry and out-of-plane distortion determine whether the Stark response is quadratic, linear, or quasi-quadratic, and that the dielectric environment significantly affects the shift. The study provides a route to identifying emitters in hBN and understanding electric-field tuning of their emission.Read more
6×6 trilayer hBN slab supercell with a central-layer CB defect used for Stark-shift calculations.1 propertySimulated Supercell DfthBNStudied MaterialCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBCN₂ defect.1 propertySimulated Supercell DfthBNStudied MaterialCBCN₂ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB₃ defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB₃ defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CBON defect.1 propertySimulated Supercell DfthBNStudied MaterialCBON defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer VNCB defect.No measurements recordedSimulated Supercell DfthBNStudied MaterialVNCB defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer B dangling-bond defect.1 propertySimulated Supercell DfthBNStudied MaterialB dangling-bond defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer BN substitution defect.1 propertySimulated Supercell DfthBNStudied MaterialBN substitution defect in hBNStudied MaterialExpand
6×6 trilayer hBN slab supercell with a central-layer CNCB defect.1 propertySimulated Supercell DfthBNStudied MaterialCNCB defect in hBNStudied MaterialExpand
