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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2505.08684 |
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| _version_ | 1866912373833465856 |
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| author | Campbell, Quinn T. Misra, Shashank Ivie, Jeffrey A. |
| author_facet | Campbell, Quinn T. Misra, Shashank Ivie, Jeffrey A. |
| contents | One of the most promising acceptor precursors for atomic-precision $δ$-doping of silicon is BCl$_3$. The chemical pathway, and the resulting kinetics, through which BCl$_3$ adsorbs and dissociates on silicon, however, has only been partially explained. In this work, we use density functional theory to expand the dissociation reactions of BCl$_3$ to include reactions that take place across multiple silicon dimer rows, and reactions which end in a bare B atom either at the surface, substituted for a surface silicon, or in a subsurface position. We further simulate resulting scanning tunneling microscopy images for each of these BCl$_x$ dissociation fragments, demonstrating that they often display distinct features that may allow for relatively confident experimental identification. Finally, we input the full dissociation pathway for BCl$_3$ into a kinetic Monte Carlo model, which simulates realistic reaction pathways as a function of environmental conditions such as pressure and temperature of dosing. We find that BCl$_2$ is broadly dominant at low temperatures, while high temperatures and ample space on the silicon surface for dissociation encourage the formation of bridging BCl fragments and B substitutions on the surface. This work provides the chemical mechanisms for understanding atomic-precision doping of Si with B, enabling a number of relevant quantum applications such as bipolar nanoelectronics, acceptor-based qubits, and superconducting Si. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_08684 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles dissociation pathways of BCl$_3$ on the Si(100)-2$\times$1 surface Campbell, Quinn T. Misra, Shashank Ivie, Jeffrey A. Materials Science One of the most promising acceptor precursors for atomic-precision $δ$-doping of silicon is BCl$_3$. The chemical pathway, and the resulting kinetics, through which BCl$_3$ adsorbs and dissociates on silicon, however, has only been partially explained. In this work, we use density functional theory to expand the dissociation reactions of BCl$_3$ to include reactions that take place across multiple silicon dimer rows, and reactions which end in a bare B atom either at the surface, substituted for a surface silicon, or in a subsurface position. We further simulate resulting scanning tunneling microscopy images for each of these BCl$_x$ dissociation fragments, demonstrating that they often display distinct features that may allow for relatively confident experimental identification. Finally, we input the full dissociation pathway for BCl$_3$ into a kinetic Monte Carlo model, which simulates realistic reaction pathways as a function of environmental conditions such as pressure and temperature of dosing. We find that BCl$_2$ is broadly dominant at low temperatures, while high temperatures and ample space on the silicon surface for dissociation encourage the formation of bridging BCl fragments and B substitutions on the surface. This work provides the chemical mechanisms for understanding atomic-precision doping of Si with B, enabling a number of relevant quantum applications such as bipolar nanoelectronics, acceptor-based qubits, and superconducting Si. |
| title | First-principles dissociation pathways of BCl$_3$ on the Si(100)-2$\times$1 surface |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.08684 |