Backward Mapping from Device Targets to Chemical Genomes for Interpretable Discovery of Phase-Stable Lead-Free Double Perovskites with DFT-Validated Design Rules
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866918515653476352 |
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| author | Ahtasum, Nafis Sohan, Sohanur Rahman Himel, Md. Mostaq Ahmed Hassan, Md. Zahid Moklis, Muhammad Harussani Roni, Md Rafiul Alam |
| author_facet | Ahtasum, Nafis Sohan, Sohanur Rahman Himel, Md. Mostaq Ahmed Hassan, Md. Zahid Moklis, Muhammad Harussani Roni, Md Rafiul Alam |
| contents | Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength, dielectric screening, and carrier transport must all be satisfied within the vast A2BB'X6 space. We present a backward-mapping, genome-guided framework linking device-level targets to chemically interpretable descriptor families for Pb-free double-perovskite discovery. From 13,088 charge-balanced compositions, we apply a halide-aware workflow integrating geometric formability filtering, six-family chemical-genome descriptor encoding, evolutionary-optimized machine learning surrogates, SHAP-based interpretation, and DFT phenotype closure. Stability is modeled using Ehull-derived labels, while a band-gap surrogate predicts scalar-relativistic PBE Eg for target-driven selection. The funnel reduces the search space to seven DFT-validated candidates: K2BePdF6, K2MnCdCl6, Rb2TeCuBr6, Cs2SnGeBr6, Cs2GeSrBr6, Cs2NiBaI6, and Cs2AgInCl6, all verified for structural assignability, band-edge character, effective masses, dielectric response, optical absorption, conductivity, reflectivity, energy-loss spectra, and XRD fingerprints. Functional rules emerge from stability-function coupling rather than band-gap optimization alone, providing an interpretable inverse-design paradigm to accelerate Pb-free double-perovskite discovery. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_21650 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Backward Mapping from Device Targets to Chemical Genomes for Interpretable Discovery of Phase-Stable Lead-Free Double Perovskites with DFT-Validated Design Rules Ahtasum, Nafis Sohan, Sohanur Rahman Himel, Md. Mostaq Ahmed Hassan, Md. Zahid Moklis, Muhammad Harussani Roni, Md Rafiul Alam Materials Science Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength, dielectric screening, and carrier transport must all be satisfied within the vast A2BB'X6 space. We present a backward-mapping, genome-guided framework linking device-level targets to chemically interpretable descriptor families for Pb-free double-perovskite discovery. From 13,088 charge-balanced compositions, we apply a halide-aware workflow integrating geometric formability filtering, six-family chemical-genome descriptor encoding, evolutionary-optimized machine learning surrogates, SHAP-based interpretation, and DFT phenotype closure. Stability is modeled using Ehull-derived labels, while a band-gap surrogate predicts scalar-relativistic PBE Eg for target-driven selection. The funnel reduces the search space to seven DFT-validated candidates: K2BePdF6, K2MnCdCl6, Rb2TeCuBr6, Cs2SnGeBr6, Cs2GeSrBr6, Cs2NiBaI6, and Cs2AgInCl6, all verified for structural assignability, band-edge character, effective masses, dielectric response, optical absorption, conductivity, reflectivity, energy-loss spectra, and XRD fingerprints. Functional rules emerge from stability-function coupling rather than band-gap optimization alone, providing an interpretable inverse-design paradigm to accelerate Pb-free double-perovskite discovery. |
| title | Backward Mapping from Device Targets to Chemical Genomes for Interpretable Discovery of Phase-Stable Lead-Free Double Perovskites with DFT-Validated Design Rules |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.21650 |