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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.24952 |
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| _version_ | 1866917049121374208 |
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| author | Hashemi, Arsalan Cherati, Nima Ghafari Ghaderzadeh, Sadegh Wang, Yanzhou Ghorbani-Asl, Mahdi Ala-Nissila, Tapio |
| author_facet | Hashemi, Arsalan Cherati, Nima Ghafari Ghaderzadeh, Sadegh Wang, Yanzhou Ghorbani-Asl, Mahdi Ala-Nissila, Tapio |
| contents | When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These effects seem particularly pronounced when the interface exhibits local order and near-perfect structural alignment, leading to the emergence of Moiré patterns. Using quantum mechanical density functional theory calculations, we propose a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC), characterized by a lattice mismatch of 18.77\% between their primitive unit cells. We find that the removal of boron atoms from specific lattice sites can convert the interlayer interaction from weak vdW coupling to robust localized silicon-nitrogen covalent bonding. Motivated by this, we study the binding of transition-metal adatoms and formulate design guidelines to enhance surface reactivity, thereby enabling the controlled isolation of single-metal atoms. Our machine-learning-assisted molecular dynamics simulations confirm both dynamical stability and metal anchoring feasibility at finite temperatures. Our results suggest the hBN/SiC heterostructure as a versatile platform for atomically precise transition-metal functionalization, having potential for next-generation catalytic energy-conversion technologies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_24952 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms Hashemi, Arsalan Cherati, Nima Ghafari Ghaderzadeh, Sadegh Wang, Yanzhou Ghorbani-Asl, Mahdi Ala-Nissila, Tapio Materials Science Computational Physics When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These effects seem particularly pronounced when the interface exhibits local order and near-perfect structural alignment, leading to the emergence of Moiré patterns. Using quantum mechanical density functional theory calculations, we propose a prototypical bilayer heterostructure composed of hexagonal boron nitride (hBN) and silicon carbide (SiC), characterized by a lattice mismatch of 18.77\% between their primitive unit cells. We find that the removal of boron atoms from specific lattice sites can convert the interlayer interaction from weak vdW coupling to robust localized silicon-nitrogen covalent bonding. Motivated by this, we study the binding of transition-metal adatoms and formulate design guidelines to enhance surface reactivity, thereby enabling the controlled isolation of single-metal atoms. Our machine-learning-assisted molecular dynamics simulations confirm both dynamical stability and metal anchoring feasibility at finite temperatures. Our results suggest the hBN/SiC heterostructure as a versatile platform for atomically precise transition-metal functionalization, having potential for next-generation catalytic energy-conversion technologies. |
| title | Stabilisation of hBN/SiC Heterostructures with Vacancies and Transition-Metal Atoms |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.24952 |