Research paperComputational DFTComputational MDComputational MLIPComputed PhononStabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal AtomsArsalan Hashemi, Nima Ghafari Cherati, Sadegh Ghaderzadeh, Yanzhou Wang et al.arXiv·2025·arXiv:2510.24952AbstractUsing quantum mechanical density functional theory calculations, the paper proposes a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC). The study examines pristine, vacancy-containing, and transition-metal-functionalized hBN/SiC systems, and uses machine-learning-assisted molecular dynamics to assess finite-temperature stability and metal anchoring.Read more
Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.2 characterizations2 properties2 figuresSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.No measurements recordedSimulated Configuration MliphBNStudied MaterialSiCStudied Materialtransition-metal atomStudied MaterialExpand
Research paperComputational DFTComputational MDComputational MLIPComputed PhononStabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal AtomsArsalan Hashemi, Nima Ghafari Cherati, Sadegh Ghaderzadeh, Yanzhou Wang et al.arXiv·2025·arXiv:2510.24952AbstractUsing quantum mechanical density functional theory calculations, the paper proposes a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC). The study examines pristine, vacancy-containing, and transition-metal-functionalized hBN/SiC systems, and uses machine-learning-assisted molecular dynamics to assess finite-temperature stability and metal anchoring.Read more
Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.2 characterizations2 properties2 figuresSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.No measurements recordedSimulated Configuration MliphBNStudied MaterialSiCStudied Materialtransition-metal atomStudied MaterialExpand
Research paperComputational DFTComputational MDComputational MLIPComputed PhononStabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal AtomsArsalan Hashemi, Nima Ghafari Cherati, Sadegh Ghaderzadeh, Yanzhou Wang et al.arXiv·2025·arXiv:2510.24952AbstractUsing quantum mechanical density functional theory calculations, the paper proposes a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC). The study examines pristine, vacancy-containing, and transition-metal-functionalized hBN/SiC systems, and uses machine-learning-assisted molecular dynamics to assess finite-temperature stability and metal anchoring.Read more
Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.2 characterizations2 properties2 figuresSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.No measurements recordedSimulated Configuration MliphBNStudied MaterialSiCStudied Materialtransition-metal atomStudied MaterialExpand
Research paperComputational DFTComputational MDComputational MLIPComputed PhononStabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal AtomsArsalan Hashemi, Nima Ghafari Cherati, Sadegh Ghaderzadeh, Yanzhou Wang et al.arXiv·2025·arXiv:2510.24952AbstractUsing quantum mechanical density functional theory calculations, the paper proposes a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC). The study examines pristine, vacancy-containing, and transition-metal-functionalized hBN/SiC systems, and uses machine-learning-assisted molecular dynamics to assess finite-temperature stability and metal anchoring.Read more
Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.2 characterizations2 properties2 figuresSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.No measurements recordedSimulated Supercell DfthBNStudied MaterialSiCStudied MaterialExpand
Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.No measurements recordedSimulated Configuration MliphBNStudied MaterialSiCStudied Materialtransition-metal atomStudied MaterialExpand