Each computational materials database in the table below were calculated by using the VASP code based on a semi-automated high-throughput screening workflow as implemented into the VASPKIT code together with bash shell. The figures were generated by using the Matplotlib code.

I. Computational 2D Semiconductor Database

Recently we perfomed high-throughput first-principles calculations to screen around 270 two dimensional nonmagnetic semiconductors from near 1000 monolayers according to the energetic, thermodynamic, mechanical, dynamic and thermal stability criterions. We presented the calculated results including lattice constants, formation energy, Young’s modulus, Poisson’s ratio, shear modulus, band gap, band structure, ionization energy and electron affinity for all the candidates satisfying our criteria.

The data can be browsed online: Browse data


For more details of this database, please refer to the following reference.

[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).