High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials
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.
Authors
- Shuming Zeng (ORCID: https://orcid.org/0000-0002-0941-6200)
- Honghui Shang (ORCID: https://orcid.org/0000-0003-4957-4251)
- Wei Zhan (ORCID: https://orcid.org/0000-0002-7167-6353)
- Leilei Zhu (ORCID: https://orcid.org/0000-0002-7611-099X)
- Dongjie Shi
- Jun Chen (ORCID: https://orcid.org/0000-0001-7397-2714)
- Geng Li (ORCID: https://orcid.org/0000-0002-3347-7222)
- Daiyou Xie (ORCID: https://orcid.org/0009-0008-2751-3910)
- Yingxiang Gao
Institutions
- University of Science and Technology of China (CN)
- Chinese Academy of Sciences (CN)
- Nankai University (CN)
- National Supercomputing Center of Tianjin (CN)
- Yangzhou University (CN)
Publication Details
- Journal
- Scientific Data
- Published
- 2025-03-04
- DOI
- https://doi.org/10.1038/s41597-025-04593-w
- Citations
- 4
- Primary Topic
- 2D Materials and Applications
- Type
- article
- Field-Weighted Citation Impact
- 2.07
Funders
- National Natural Science Foundation of China