First principles band structure of interacting phosphorus and boron/aluminum $δ$-doped layers in silicon
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| Format: | Preprint |
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2025
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| _version_ | 1866908851515686912 |
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| author | Campbell, Quinn T. Baczewski, Andrew D. Misra, Shashank Anderson, Evan M. |
| author_facet | Campbell, Quinn T. Baczewski, Andrew D. Misra, Shashank Anderson, Evan M. |
| contents | Silicon can be heavily doped with phosphorus in a single atomic layer (a $δ$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope silicon with acceptor-based $δ$ layers using either boron or aluminum, making it feasible to create devices with interacting $δ$ layers with opposite polarity. Using Density Functional Theory, we calculate the electronic structure of a phosphorus-based $δ$ layer interacting with a boron or aluminum $δ$ layer, varying the distances between the $δ$ layers. At separations 1 nm and smaller, the dopant potentials overlap and largely cancel each other out, leading to an electronic structure closely mimicking intrinsic silicon. At separations greater than 1 nm, the two $δ$ layers behave independently of one another, with an equivalent electronic structure to a p-n diode with an intrinsic layer taking the place of the depletion region. One mechanism for charge transfer between $δ$ layers at larger distances could be tunneling, where we see a tunneling probability exceeding what would be seen for a standard silicon 1.1 eV triangular barrier, indicating that the interaction between delta layers may enhance tunneling compared to a traditional junction. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2509_19205 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First principles band structure of interacting phosphorus and boron/aluminum $δ$-doped layers in silicon Campbell, Quinn T. Baczewski, Andrew D. Misra, Shashank Anderson, Evan M. Materials Science Mesoscale and Nanoscale Physics Silicon can be heavily doped with phosphorus in a single atomic layer (a $δ$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope silicon with acceptor-based $δ$ layers using either boron or aluminum, making it feasible to create devices with interacting $δ$ layers with opposite polarity. Using Density Functional Theory, we calculate the electronic structure of a phosphorus-based $δ$ layer interacting with a boron or aluminum $δ$ layer, varying the distances between the $δ$ layers. At separations 1 nm and smaller, the dopant potentials overlap and largely cancel each other out, leading to an electronic structure closely mimicking intrinsic silicon. At separations greater than 1 nm, the two $δ$ layers behave independently of one another, with an equivalent electronic structure to a p-n diode with an intrinsic layer taking the place of the depletion region. One mechanism for charge transfer between $δ$ layers at larger distances could be tunneling, where we see a tunneling probability exceeding what would be seen for a standard silicon 1.1 eV triangular barrier, indicating that the interaction between delta layers may enhance tunneling compared to a traditional junction. |
| title | First principles band structure of interacting phosphorus and boron/aluminum $δ$-doped layers in silicon |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2509.19205 |