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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2026
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2605.04942 |
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| _version_ | 1866915984044982272 |
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| author | Kaintz, Matúš Cammarata, Antonio |
| author_facet | Kaintz, Matúš Cammarata, Antonio |
| contents | This work establishes key technological guidelines for designing diamond-based optoelectronic devices, derived from a first-principles investigation of two architectures: a PIN junction with a boron-vacancy-boron (BVB) intermediate-band absorber, and a PN junction based on phosphorus-vacancy (PV) defects. For the PIN solar cell, practical design principles include: i) aligning incident light in the xz-plane to exploit anisotropic absorption; ii) using graded junctions to mitigate tunnelling losses at abrupt interfaces; iii) targeting an absorber thickness of ~500 nm to balance absorption and carrier extraction; and iv) leveraging the high transparency of both contact layers for bifacial device configurations. For the PN diode, the PV-doped diamond operates via impurity-band conduction, making it suitable for degenerate p-type applications such as tunnel diodes or asymmetric junctions, while its temperature-dependent Seebeck anisotropy and sign-reversal offer opportunities for thermal management applications. When paired with phosphorus-doped n-type regions, these defects enable single-dopant junctions that significantly simplify device manufacturing. Using density functional theory with GW corrections, Bethe-Salpeter equation calculations and carrier transport modelling coupled to device electrostatics via a Poisson solver, we show that the BVB defect introduces intermediate bands without degrading diamond's high carrier mobility or thermal conductivity, while PV-doping provides high conductivity at room temperature through impurity-band transport. Overall, both defect-engineered systems preserve diamond's superior transport and thermal properties even after doping, offering viable pathways for high-performance diamond optoelectronics. These guidelines provide a practical foundation for fabricating efficient diamond-based photovoltaic and diode devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_04942 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes Kaintz, Matúš Cammarata, Antonio Materials Science This work establishes key technological guidelines for designing diamond-based optoelectronic devices, derived from a first-principles investigation of two architectures: a PIN junction with a boron-vacancy-boron (BVB) intermediate-band absorber, and a PN junction based on phosphorus-vacancy (PV) defects. For the PIN solar cell, practical design principles include: i) aligning incident light in the xz-plane to exploit anisotropic absorption; ii) using graded junctions to mitigate tunnelling losses at abrupt interfaces; iii) targeting an absorber thickness of ~500 nm to balance absorption and carrier extraction; and iv) leveraging the high transparency of both contact layers for bifacial device configurations. For the PN diode, the PV-doped diamond operates via impurity-band conduction, making it suitable for degenerate p-type applications such as tunnel diodes or asymmetric junctions, while its temperature-dependent Seebeck anisotropy and sign-reversal offer opportunities for thermal management applications. When paired with phosphorus-doped n-type regions, these defects enable single-dopant junctions that significantly simplify device manufacturing. Using density functional theory with GW corrections, Bethe-Salpeter equation calculations and carrier transport modelling coupled to device electrostatics via a Poisson solver, we show that the BVB defect introduces intermediate bands without degrading diamond's high carrier mobility or thermal conductivity, while PV-doping provides high conductivity at room temperature through impurity-band transport. Overall, both defect-engineered systems preserve diamond's superior transport and thermal properties even after doping, offering viable pathways for high-performance diamond optoelectronics. These guidelines provide a practical foundation for fabricating efficient diamond-based photovoltaic and diode devices. |
| title | From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.04942 |