Theoretical Prediction of the Impact of Phosphorus Doping on the Elastic Constants of Silicon
Accurately controlling the mechanical properties of silicon is essential for developing high-performance micro-devices and systems. In this study, we investigate the influence of phosphorus doping on the elastic constants of silicon across a wide temperature range using a combination of tight-bindin...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-06-01
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| Series: | Micromachines |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2072-666X/16/7/748 |
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| Summary: | Accurately controlling the mechanical properties of silicon is essential for developing high-performance micro-devices and systems. In this study, we investigate the influence of phosphorus doping on the elastic constants of silicon across a wide temperature range using a combination of tight-binding simulations and deformation potential theory. The mechanical properties were derived using Keyes’s framework integrated with Fermi–Dirac statistics. The Goodwin–Skinner–Pettifor functional form was applied to estimate dopant-induced stress potentials and their effect on lattice stiffness. In particular, we investigated the change in elastic constants and their temperature dependence under ultra-high doping concentrations. The results show a monotonic decrease in c<sub>11</sub> and a non-monotonic increase in c<sub>12</sub> with both temperature and doping, while c<sub>44</sub> remains relatively unaffected, consistent with experimental and theoretical studies. These changes are attributed to anisotropic carrier redistribution among conduction band valleys and strain-modulated interactions between valleys. The novelty of this work lies in the explicit, atomistically informed calculation of deformation potential constants using tight-binding parameters specific to phosphorus doping in silicon, enabling the accurate prediction of temperature-dependent elastic constants and anisotropic mechanical behaviour in emerging microsystem applications. |
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| ISSN: | 2072-666X |