Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Arsalan Hashemi; Nima Ghafari Cherati; Sadegh Ghaderzadeh; Yanzhou Wang; Mahdi Ghorbani-Asl; Tapio Ala-Nissila

doi:10.48550/arXiv.2510.24952

Paper details

Research paper

Computational DFTComputational MDComputational MLIPComputed Phonon

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Arsalan Hashemi, Nima Ghafari Cherati, Sadegh Ghaderzadeh, Yanzhou Wang et al.

arXiv·2025·arXiv:2510.24952

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

2 characterizations2 properties2 figures

Simulated Supercell DfthBNStudied MaterialSiCStudied Material

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

No measurements recorded

Simulated Supercell DfthBNStudied MaterialSiCStudied Material

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

No measurements recorded

Simulated Supercell DfthBNStudied MaterialSiCStudied Material

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

No measurements recorded

Simulated Configuration MliphBNStudied MaterialSiCStudied Materialtransition-metal atomStudied Material

Materials

hexagonal boron nitride

hBN

Studied Material

Also known as

hBN

studied material

silicon carbide

SiC

Studied Material

Also known as

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Mismatch	primitive-unit-cell mismatch	18.77%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—
Lattice Mismatch	supercell mismatch	1.5%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Mismatch	primitive-unit-cell mismatch	18.77%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—
Lattice Mismatch	supercell mismatch	1.5%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Mismatch	primitive-unit-cell mismatch	18.77%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—
Lattice Mismatch	supercell mismatch	1.5%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Lattice Mismatch	primitive-unit-cell mismatch	18.77%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—
Lattice Mismatch	supercell mismatch	1.5%	hBN SiC	Pristine aligned hBN/SiC bilayer supercell used for DFT stru		—

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms

Samples

Pristine aligned hBN/SiC bilayer supercell used for DFT structural and electronic-property calculations.

hBN/SiC supercell containing a boron monovacancy (VB) in the hBN layer.

hBN/SiC supercell containing a nitrogen monovacancy (VN) in the hBN layer.

Finite-temperature MLMD configuration of hBN/SiC with transition-metal adatoms anchored at vacancy sites.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations