High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials Article Swipe

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Geng Li , Yingxiang Gao , Daiyou Xie , Leilei Zhu , Dongjie Shi , Shuming Zeng , Wei Zhan , Jun Chen , Honghui Shang ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.1038/s41597-025-04593-w

Raman spectra play an important role in characterizing two-dimensional materials, as they provide a direct link between the atomic structure and the spectral features. In this work, we present an automatic computational workflow for Raman spectra using all-electron density functional perturbation theory. Utilizing this workflow, we have successfully completed the Raman spectra calculation for 3504 different two-dimensional materials, with the resultant data saved in a data repository.

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Computational Physics

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Raman spectroscopy Computation Ab initio Throughput Ab initio quantum chemistry methods Spectral line Computational chemistry Molecular physics Computational physics Materials science Chemistry Physics Statistical physics Computer science Algorithm Quantum mechanics Molecule Telecommunications Wireless

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Type: article
Language: en
Landing Page: https://doi.org/10.1038/s41597-025-04593-w
PDF: https://www.nature.com/articles/s41597-025-04593-w.pdf
OA Status: gold
Cited By: 3
References: 39
Related Works: 10
OpenAlex ID: https://openalex.org/W4408093709

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DOI: https://doi.org/10.1038/s41597-025-04593-w

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Title: High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials

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Language: en

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Publication year: 2025

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Publication date: 2025-03-04

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Authors: Geng Li, Yingxiang Gao, Daiyou Xie, Leilei Zhu, Dongjie Shi, Shuming Zeng, Wei Zhan, Jun Chen, Honghui Shang

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Landing page: https://doi.org/10.1038/s41597-025-04593-w

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Concepts: Raman spectroscopy, Computation, Ab initio, Throughput, Ab initio quantum chemistry methods, Spectral line, Computational chemistry, Molecular physics, Computational physics, Materials science, Chemistry, Physics, Statistical physics, Computer science, Algorithm, Quantum mechanics, Molecule, Telecommunications, Wireless

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Cited by: 3

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