Electronic properties and transport in metal/2D material/metal vertical junctions
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866917914016219136 |
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| author | Bigeard, Gaëlle Kerrami, Zineb Triozon, François Cresti, Alessandro |
| author_facet | Bigeard, Gaëlle Kerrami, Zineb Triozon, François Cresti, Alessandro |
| contents | We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional theory and non-equilibrium Green's function, we assess how stacking configurations and material thickness impact important properties, such as density of states, potential barriers and conductivity. For monolayers, strong orbital hybridization with the metallic electrodes significantly alters the electronic characteristics, with the formation of states within the gap of the semiconducting 2D materials. Trilayers reveal the critical role of interlayer coupling, where the middle layer retains its intrinsic properties, thus influencing the overall conductivity. Our findings highlight the potential for customized multilayer designs to optimize electronic device performance based on two-dimensional materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_03318 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electronic properties and transport in metal/2D material/metal vertical junctions Bigeard, Gaëlle Kerrami, Zineb Triozon, François Cresti, Alessandro Mesoscale and Nanoscale Physics We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional theory and non-equilibrium Green's function, we assess how stacking configurations and material thickness impact important properties, such as density of states, potential barriers and conductivity. For monolayers, strong orbital hybridization with the metallic electrodes significantly alters the electronic characteristics, with the formation of states within the gap of the semiconducting 2D materials. Trilayers reveal the critical role of interlayer coupling, where the middle layer retains its intrinsic properties, thus influencing the overall conductivity. Our findings highlight the potential for customized multilayer designs to optimize electronic device performance based on two-dimensional materials. |
| title | Electronic properties and transport in metal/2D material/metal vertical junctions |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2502.03318 |