Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
| Autor: | Francesca Tavazza, Faical Y. Congo, Zachary T. Trautt, Marcus W Newrock, Sugata Chowdhury, Andrew C. E. Reid, Qin Zhang, Nhan Van Nguyen, Kamal Choudhary |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: |
Statistics and Probability
Data Descriptor Materials science Electronic properties and materials Band gap FOS: Physical sciences 02 engineering and technology Dielectric Library and Information Sciences Two-dimensional materials 01 natural sciences Education Optoelectronic materials 0103 physical sciences Dielectric function 010306 general physics Condensed Matter - Materials Science Materials Science (cond-mat.mtrl-sci) Experimental data 021001 nanoscience & nanotechnology Rotation formalisms in three dimensions Computer Science Applications Computational physics Density functional theory Statistics Probability and Uncertainty 0210 nano-technology Information Systems |
| Zdroj: | Scientific Data |
| ISSN: | 2052-4463 |
| Popis: | We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke Johnson potential (MBJ). This data is distributed publicly through JARVIS-DFT database. We used this data to evaluate the differences between these two formalisms and quantify their accuracy, comparing to experimental data whenever applicable. At present, we have 17,805 OPT and 7,358 MBJ bandgaps and dielectric functions. MBJ is found to predict better bandgaps and dielectric functions than OPT, so it can be used to improve the well-known bandgap problem of DFT in a relatively inexpensive way. The peak positions in dielectric functions obtained with OPT and MBJ are in comparable agreement with experiments. The data is available on our websites http://www.ctcms.nist.gov/~knc6/JVASP.html and https://jarvis.nist.gov. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|