A Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials
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arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917359943417856 |
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| author | Nyiri, Aubrey G. J. Waters, Michael J. Rondinelli, James M. |
| author_facet | Nyiri, Aubrey G. J. Waters, Michael J. Rondinelli, James M. |
| contents | Second-order nonlinear optical materials enable frequency doubling of light (second-harmonic generation, SHG), which is essential for optoelectronic applications ranging from materials characterization to quantum technologies. However, comparing SHG performance across materials remains challenging as the second-order nonlinear susceptibility $χ^{(2)}$ spans several orders of magnitude and strongly depends on the band gap $E_g$. To address this, we empirically validate a theoretical upper bound on $χ^{(2)}$ using new databases of \textit{ab initio}-computed nonlinear optical (NLO) properties. We then formulate a normalized descriptor, $\hat{d}$, which expresses the NLO response of a material relative to the band gap-dependent physical limit. We show that $\hat{d}$ exhibits a similar distribution across a wide range of band gap energies. This universality supports the use of $\hat{d}$ as a robust, generalizable descriptor for data-driven and chemistry-informed machine learning models of NLO response, enabling accelerated materials discovery and optimization across broad application frequencies. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_03038 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials Nyiri, Aubrey G. J. Waters, Michael J. Rondinelli, James M. Materials Science Optics Second-order nonlinear optical materials enable frequency doubling of light (second-harmonic generation, SHG), which is essential for optoelectronic applications ranging from materials characterization to quantum technologies. However, comparing SHG performance across materials remains challenging as the second-order nonlinear susceptibility $χ^{(2)}$ spans several orders of magnitude and strongly depends on the band gap $E_g$. To address this, we empirically validate a theoretical upper bound on $χ^{(2)}$ using new databases of \textit{ab initio}-computed nonlinear optical (NLO) properties. We then formulate a normalized descriptor, $\hat{d}$, which expresses the NLO response of a material relative to the band gap-dependent physical limit. We show that $\hat{d}$ exhibits a similar distribution across a wide range of band gap energies. This universality supports the use of $\hat{d}$ as a robust, generalizable descriptor for data-driven and chemistry-informed machine learning models of NLO response, enabling accelerated materials discovery and optimization across broad application frequencies. |
| title | A Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials |
| topic | Materials Science Optics |
| url | https://arxiv.org/abs/2511.03038 |