Research paperComputational DFTComputational Kinetic ModelComputed PhononComputed PLOut-of-plane displacement of quantum color centers in monolayer h-BNZhao Tang, Fanhao Jia, Greis J. Kim-Reyes, Yabei Wu et al.2018·arXiv:2503.06931AbstractFirst-principles calculations were performed on CBVN and NBVN color centers in monolayer h-BN to study how out-of-plane displacement affects electronic structure, vibrational stability, and emission properties. The work compares singlet and triplet CBVN and doublet NBVN defect states, interprets the distortion mechanism with a pseudo Jahn-Teller model, identifies quasi-local phonon fingerprints, and analyzes vibronic effects on optical transitions using the Huang-Rhys approximation.Read more
Pristine monolayer h-BN reference system used to benchmark the band gap.1 characterization1 property1 figureSimulated Supercell DftBNStudied MaterialExpand
Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-triplet CBVN defect in monolayer h-BN with planar geometry.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations9 properties2 figuresSimulated Supercell DftNBVN color centerStudied MaterialBNStudied MaterialExpand
Research paperComputational DFTComputational Kinetic ModelComputed PhononComputed PLOut-of-plane displacement of quantum color centers in monolayer h-BNZhao Tang, Fanhao Jia, Greis J. Kim-Reyes, Yabei Wu et al.2018·arXiv:2503.06931AbstractFirst-principles calculations were performed on CBVN and NBVN color centers in monolayer h-BN to study how out-of-plane displacement affects electronic structure, vibrational stability, and emission properties. The work compares singlet and triplet CBVN and doublet NBVN defect states, interprets the distortion mechanism with a pseudo Jahn-Teller model, identifies quasi-local phonon fingerprints, and analyzes vibronic effects on optical transitions using the Huang-Rhys approximation.Read more
Pristine monolayer h-BN reference system used to benchmark the band gap.1 characterization1 property1 figureSimulated Supercell DftBNStudied MaterialExpand
Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-triplet CBVN defect in monolayer h-BN with planar geometry.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations9 properties2 figuresSimulated Supercell DftNBVN color centerStudied MaterialBNStudied MaterialExpand
Research paperComputational DFTComputational Kinetic ModelComputed PhononComputed PLOut-of-plane displacement of quantum color centers in monolayer h-BNZhao Tang, Fanhao Jia, Greis J. Kim-Reyes, Yabei Wu et al.2018·arXiv:2503.06931AbstractFirst-principles calculations were performed on CBVN and NBVN color centers in monolayer h-BN to study how out-of-plane displacement affects electronic structure, vibrational stability, and emission properties. The work compares singlet and triplet CBVN and doublet NBVN defect states, interprets the distortion mechanism with a pseudo Jahn-Teller model, identifies quasi-local phonon fingerprints, and analyzes vibronic effects on optical transitions using the Huang-Rhys approximation.Read more
Pristine monolayer h-BN reference system used to benchmark the band gap.1 characterization1 property1 figureSimulated Supercell DftBNStudied MaterialExpand
Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-triplet CBVN defect in monolayer h-BN with planar geometry.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations9 properties2 figuresSimulated Supercell DftNBVN color centerStudied MaterialBNStudied MaterialExpand
Research paperComputational DFTComputational Kinetic ModelComputed PhononComputed PLOut-of-plane displacement of quantum color centers in monolayer h-BNZhao Tang, Fanhao Jia, Greis J. Kim-Reyes, Yabei Wu et al.2018·arXiv:2503.06931AbstractFirst-principles calculations were performed on CBVN and NBVN color centers in monolayer h-BN to study how out-of-plane displacement affects electronic structure, vibrational stability, and emission properties. The work compares singlet and triplet CBVN and doublet NBVN defect states, interprets the distortion mechanism with a pseudo Jahn-Teller model, identifies quasi-local phonon fingerprints, and analyzes vibronic effects on optical transitions using the Huang-Rhys approximation.Read more
Pristine monolayer h-BN reference system used to benchmark the band gap.1 characterization1 property1 figureSimulated Supercell DftBNStudied MaterialExpand
Spin-singlet CBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-triplet CBVN defect in monolayer h-BN with planar geometry.2 characterizations8 properties2 figuresSimulated Supercell DftCBVN color centerStudied MaterialBNStudied MaterialExpand
Spin-doublet NBVN defect in monolayer h-BN with out-of-plane distortion.2 characterizations9 properties2 figuresSimulated Supercell DftNBVN color centerStudied MaterialBNStudied MaterialExpand