2D Semiconductor Database

The database contains structural, elastic, electronic, thermodynamic, and optical properties of around 270 two-dimensional semiconductors. The workflow for the calculation of the different properties is provided below.



If you are using data from this database in your research, please cite the following paper:

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

List of Data


The data were generated by automated first-principles DFT calculations. Basically these data in every entry are not well examined and some might be wrong. Please report the abnormal data to wangvei@icloud.com.


This project was supported by the National Natural Science Foundation of China (Grant No. 62174136). The calculations were performed on the MASAMUNE-IMR supercomputer at the Institute for Materials Research of Tohoku University, Japan.


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