A High-Throughput and Data-Driven Computational Framework for Novel Quantum Materials
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866910707809779712 |
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| author | Kastuar, Srihari M. Rzepa, Christopher Rangarajan, Srinivas Ekuma, Chinedu E. |
| author_facet | Kastuar, Srihari M. Rzepa, Christopher Rangarajan, Srinivas Ekuma, Chinedu E. |
| contents | Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of foreign guests such as atoms, ions, or molecules. Herein, we introduce a high-throughput, data-driven computational framework for the design of novel quantum materials derived from intercalating planar conjugated organic molecules into bilayer transition metal dichalcogenides and dioxides. By combining first-principles methods, material informatics, and machine learning, we characterize the energetic and mechanical stability of this new class of materials and identify the fifty (50) most stable hybrid materials from a vast configurational space comprising $\sim 10^5$ materials, employing intercalation energy as the screening criterion. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_15630 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A High-Throughput and Data-Driven Computational Framework for Novel Quantum Materials Kastuar, Srihari M. Rzepa, Christopher Rangarajan, Srinivas Ekuma, Chinedu E. Materials Science Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of foreign guests such as atoms, ions, or molecules. Herein, we introduce a high-throughput, data-driven computational framework for the design of novel quantum materials derived from intercalating planar conjugated organic molecules into bilayer transition metal dichalcogenides and dioxides. By combining first-principles methods, material informatics, and machine learning, we characterize the energetic and mechanical stability of this new class of materials and identify the fifty (50) most stable hybrid materials from a vast configurational space comprising $\sim 10^5$ materials, employing intercalation energy as the screening criterion. |
| title | A High-Throughput and Data-Driven Computational Framework for Novel Quantum Materials |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.15630 |