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.

Note

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¶

Caution

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.

Prototype: [ A ]
- As - P21-m
- As - P-3m1
- As - Pca21
- As - Pmn2
- As - Pmna
- C - P6/mmm
- Ge - P-3m1
- P - P21-m
- P - Pca21
- P - Pmna
- Si - P-3m1
Prototype: [ AB ]
Prototype: [ AB2 ]
- BaO2 - P4/mmm
- BrTe2 - Pmn2
- CdBr2 - P-3m1
- CdCl2 - P-1
- CdCl2 - P-3m1
- CrO2 - P-6m2
- CrS2 - P-6m2
- CrSe2 - P-6m2
- FeS2 - P2
- FeSe2 - P2
- FeTe2 - P2
- GeAs2 - Pmc2
- GeI2 - P-3m1
- GeO2 - P2
- GeO2 - P-3m1
- GeS2 - P2
- HfO2 - P2
- HfS2 - P2
- HfS2 - P-3m1
- HfSe2 - P2
- HfSe2 - P-3m1
- HfTe2 - P2
- HfTe2 - P-3m1
- HgBr2 - Cm
- MgBr2 - P-3m1
- MgCl2 - P-3m1
- MoO2 - P-6m2
- MoS2 - P2
- MoS2 - P-6m2
- MoSe2 - P2
- MoSe2 - P-6m2
- MoTe2 - P-6m2
- NiO2 - P2
- NiS2 - P2
- NiS2 - P-3m1
- NiSe2 - P2
- NiSe2 - P-3m1
- NiTe2 - P2
- OsO2 - P2
- OsS2 - P2
- OsSe2 - P2
- PbI2 - P-3m1
- PbO2 - P2
- PbO2 - P-3m1
- PbS2 - P2
- PbSe2 - P2
- PdO2 - P2
- PdO2 - P-3m1
- PdS2 - P2
- PdS2 - P2
- PdS2 - P-3m1
- PdSe2 - P2
- PdSe2 - P2
- PdSe2 - P-3m1
- PdTe2 - P2
- PdTe2 - P-3m1
- PtI2 - P2
- PtO2 - P2
- PtO2 - P-3m1
- PtS2 - P2
- PtS2 - P-3m1
- PtSe2 - P2
- PtSe2 - P-3m1
- PtTe2 - P2
- PtTe2 - P-3m1
- RuO2 - P2
- RuS2 - P2
- RuSe2 - P2
- RuTe2 - P2
- SiAs2 - Pmc2
- SiO2 - P6/mmm
- SiO2 - Pm
- SiP2 - Pmc2
- SnO2 - P1
- SnO2 - P2
- SnO2 - P-3m1
- SnS2 - P2
- SnS2 - P-3m1
- SnSe2 - P2
- SnSe2 - P-3m1
- SrO2 - P4/mmm
- Te2Br - Pmn2
- Te2Mo - P-6m2
- Te2Pd - P-3m1
- Te2Pt - P-3m1
- TiO2 - P2
- TiSe2 - P-6m2
- WO2 - P-6m2
- WS2 - P2
- WS2 - P-6m2
- WSe2 - P2
- WSe2 - P-6m2
- WTe2 - P-6m2
- ZnCl2 - P-4m2
- ZrCl2 - P-6m2
- ZrI2 - P2
- ZrO2 - P2
- ZrO2 - P-3m1
- ZrS2 - P2
- ZrS2 - P-3m1
- ZrSe2 - P2
- ZrSe2 - P-3m1
- ZrTe2 - P-6m2
Prototype: [ AB3 ]
- AlCl3 - C2/m
- BiBr3 - P2
- DyCl3 - Pmmn
- GdBr3 - P-1
- HfS3 - P2
- HfSe3 - P2
- InBr3 - C2/m
- IrBr3 - C2/m
- IrCl3 - C2/m
- LaI3 - Pmmn
- MoO3 - P2
- NdBr3 - Pmmn
- RhBr3 - C2/m
- ScCl3 - P-3
- Si3H - P-3m1
- SmBr3 - Pmmn
- TaSe3 - P2
- TbCl3 - Pmmn
- TiS3 - P2
- YBr3 - C2/m
- YI3 - P-3
- ZrS3 - P2
- ZrSe3 - P2
Prototype: [ AmBn ]
Prototype: [ ABC ]
Prototype: [ ABC2 ]
Prototype: [ ABC3 ]
Prototype: [ AmBnCk ]

Acknowledgments¶

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.

License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.