An Atomistically Informed Device Engineering (AIDE) Method Realized: A case study in GaAs
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866908629513273344 |
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| author | Diaz, Leopoldo Hjalmarson, Harold P. Lutz, Jesse J. Schultz, Peter A. |
| author_facet | Diaz, Leopoldo Hjalmarson, Harold P. Lutz, Jesse J. Schultz, Peter A. |
| contents | Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and experimentally measured parameters into a device model to dynamically simulate the defect chemistry in semiconductors. For a silicon-doped gallium arsenide (GaAs) material, we showcase three capabilities: (i) Fermi level $E_F$ movement including its component electron and hole Fermi levels, (ii) dynamical charge equilibration with the arsenic vacancy serving as an example, and a (iii) diffusion-driven reaction between Coulomb attracted gallium interstitial ($Ga_i$) and arsenic vacancy ($v_{As}$). Governed by charge carrier reactions, the electron and hole Fermi levels remained dissimilar until equilibrium was achieved at $E_F\approx1.32$ eV. The equilibrium Fermi level was verified by successfully identifying $v_{As}^{3-}$ as the most populated charge state within the arsenic vacancy defect. Lastly, a Coulomb attraction, created by the shifted Fermi level and the charge equilibration process, between $Ga_i^{1+}$ and $v_{As}^{3-}$ resulted in the formation of a doubly negative gallium antisite ($Ga_{As}^{2-}$). The AIDE method can access experimentally inaccessible short-time and low-concentration regimes, is generalizable to other more complex systems (e.g., indium gallium arsenide), and, after solving open problems in GaAs, will serve as a virtual experiment to bound estimates for difficult-to-measure physical quantities. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_02976 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | An Atomistically Informed Device Engineering (AIDE) Method Realized: A case study in GaAs Diaz, Leopoldo Hjalmarson, Harold P. Lutz, Jesse J. Schultz, Peter A. Materials Science Radiation-induced defects can have a significant impact on the longevity and performance of semiconductor devices. We present an Atomistically Informed Device Engineering (AIDE) method that integrates first-principles defect properties and experimentally measured parameters into a device model to dynamically simulate the defect chemistry in semiconductors. For a silicon-doped gallium arsenide (GaAs) material, we showcase three capabilities: (i) Fermi level $E_F$ movement including its component electron and hole Fermi levels, (ii) dynamical charge equilibration with the arsenic vacancy serving as an example, and a (iii) diffusion-driven reaction between Coulomb attracted gallium interstitial ($Ga_i$) and arsenic vacancy ($v_{As}$). Governed by charge carrier reactions, the electron and hole Fermi levels remained dissimilar until equilibrium was achieved at $E_F\approx1.32$ eV. The equilibrium Fermi level was verified by successfully identifying $v_{As}^{3-}$ as the most populated charge state within the arsenic vacancy defect. Lastly, a Coulomb attraction, created by the shifted Fermi level and the charge equilibration process, between $Ga_i^{1+}$ and $v_{As}^{3-}$ resulted in the formation of a doubly negative gallium antisite ($Ga_{As}^{2-}$). The AIDE method can access experimentally inaccessible short-time and low-concentration regimes, is generalizable to other more complex systems (e.g., indium gallium arsenide), and, after solving open problems in GaAs, will serve as a virtual experiment to bound estimates for difficult-to-measure physical quantities. |
| title | An Atomistically Informed Device Engineering (AIDE) Method Realized: A case study in GaAs |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.02976 |