Genome-Guided Interpretable Screening of Phase-Stable, Lead-Free Double Perovskite Absorbers for All-Inorganic Semiconductors, Sensors, and Photovoltaics with DFT-Validated Design Rules
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| Autores principales: | , , , , , , , , |
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| Formato: | Preprint |
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2026
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| author | Ahtasu, Nafis Sohan, Sohanur Rahman Himel, Md. Mostaq Ahmed Hassan, Md. Zahid Moklis, Muhammad Harussani Rashel, Masud Rana Jamil, Hasan Islam, AKM Kamrul Tlemcani, Mouhaydine |
| author_facet | Ahtasu, Nafis Sohan, Sohanur Rahman Himel, Md. Mostaq Ahmed Hassan, Md. Zahid Moklis, Muhammad Harussani Rashel, Masud Rana Jamil, Hasan Islam, AKM Kamrul Tlemcani, Mouhaydine |
| contents | The discovery of stable, lead-free halide perovskites for optoelectronic applications is constrained by vast compositional space and limited interpretability of conventional screening approaches. We present a genome-guided, physics-informed framework that decodes thermodynamic stability and optoelectronic behavior through four physically interpretable descriptor families: packing, bonding, polarization, and electronic identity. Trained on 1,221 DFT-calculated A2BB'X6 compounds, machine-learning surrogates achieve robust predictive performance, with a recall-optimized stability classifier (ROC-AUC = 0.92) and an XGBoost regressor for band-gap prediction (R2 = 0.93 on held-out data). Applying a staged inverse-design constraint stack to 13,088 charge-balanced, lead-free compositions reduces the search space to five DFT-validated, phase-stable semiconductors: Rb2SnMnBr6, Cs2CdSnBr6, Cs2CdSnI6, Cs2KGaI6, and Cs2AgAlBr6. These candidates lie on the convex hull (E_hull <= 0 meV/atom), preserve ordered double-perovskite structures, and exhibit strong optical absorption (alpha peak ~1e5 cm^-1). Genotype-phenotype coupling analysis reveals a hierarchical control mechanism: packing genes define structural formability, bonding genes govern near-edge optical transitions and conductivity, and optoelectronic response genes regulate dielectric response and exciton screening (epsilon0 = 4.6-8.2). This work establishes a generalizable paradigm for interpretable inverse design, linking descriptor-level genomics to experimentally relevant optoelectronic phenotypes and providing design rules for discovering stable, lead-free double perovskites for photovoltaics, sensing, and transparent electronic applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_22887 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Genome-Guided Interpretable Screening of Phase-Stable, Lead-Free Double Perovskite Absorbers for All-Inorganic Semiconductors, Sensors, and Photovoltaics with DFT-Validated Design Rules Ahtasu, Nafis Sohan, Sohanur Rahman Himel, Md. Mostaq Ahmed Hassan, Md. Zahid Moklis, Muhammad Harussani Rashel, Masud Rana Jamil, Hasan Islam, AKM Kamrul Tlemcani, Mouhaydine Materials Science The discovery of stable, lead-free halide perovskites for optoelectronic applications is constrained by vast compositional space and limited interpretability of conventional screening approaches. We present a genome-guided, physics-informed framework that decodes thermodynamic stability and optoelectronic behavior through four physically interpretable descriptor families: packing, bonding, polarization, and electronic identity. Trained on 1,221 DFT-calculated A2BB'X6 compounds, machine-learning surrogates achieve robust predictive performance, with a recall-optimized stability classifier (ROC-AUC = 0.92) and an XGBoost regressor for band-gap prediction (R2 = 0.93 on held-out data). Applying a staged inverse-design constraint stack to 13,088 charge-balanced, lead-free compositions reduces the search space to five DFT-validated, phase-stable semiconductors: Rb2SnMnBr6, Cs2CdSnBr6, Cs2CdSnI6, Cs2KGaI6, and Cs2AgAlBr6. These candidates lie on the convex hull (E_hull <= 0 meV/atom), preserve ordered double-perovskite structures, and exhibit strong optical absorption (alpha peak ~1e5 cm^-1). Genotype-phenotype coupling analysis reveals a hierarchical control mechanism: packing genes define structural formability, bonding genes govern near-edge optical transitions and conductivity, and optoelectronic response genes regulate dielectric response and exciton screening (epsilon0 = 4.6-8.2). This work establishes a generalizable paradigm for interpretable inverse design, linking descriptor-level genomics to experimentally relevant optoelectronic phenotypes and providing design rules for discovering stable, lead-free double perovskites for photovoltaics, sensing, and transparent electronic applications. |
| title | Genome-Guided Interpretable Screening of Phase-Stable, Lead-Free Double Perovskite Absorbers for All-Inorganic Semiconductors, Sensors, and Photovoltaics with DFT-Validated Design Rules |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.22887 |