Cargando…
Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms
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 thr...
Autores principales: | , , , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2018
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5944908/ https://www.ncbi.nlm.nih.gov/pubmed/29737975 http://dx.doi.org/10.1038/sdata.2018.82 |
_version_ | 1783321901727219712 |
---|---|
author | Choudhary, Kamal Zhang, Qin Reid, Andrew C.E. Chowdhury, Sugata Van Nguyen, Nhan Trautt, Zachary Newrock, Marcus W. Congo, Faical Yannick Tavazza, Francesca |
author_facet | Choudhary, Kamal Zhang, Qin Reid, Andrew C.E. Chowdhury, Sugata Van Nguyen, Nhan Trautt, Zachary Newrock, Marcus W. Congo, Faical Yannick Tavazza, Francesca |
author_sort | Choudhary, Kamal |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-5944908 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-59449082018-05-29 Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms Choudhary, Kamal Zhang, Qin Reid, Andrew C.E. Chowdhury, Sugata Van Nguyen, Nhan Trautt, Zachary Newrock, Marcus W. Congo, Faical Yannick Tavazza, Francesca Sci Data Data Descriptor 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. Nature Publishing Group 2018-05-08 /pmc/articles/PMC5944908/ /pubmed/29737975 http://dx.doi.org/10.1038/sdata.2018.82 Text en Copyright © 2018, The Author(s) http://creativecommons.org/licenses/by/4.0/ Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ The Creative Commons Public Domain Dedication waiver http://creativecommons.org/publicdomain/zero/1.0/ applies to the metadata files made available in this article. |
spellingShingle | Data Descriptor Choudhary, Kamal Zhang, Qin Reid, Andrew C.E. Chowdhury, Sugata Van Nguyen, Nhan Trautt, Zachary Newrock, Marcus W. Congo, Faical Yannick Tavazza, Francesca Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms |
title | Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms |
title_full | Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms |
title_fullStr | Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms |
title_full_unstemmed | Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms |
title_short | Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms |
title_sort | computational screening of high-performance optoelectronic materials using optb88vdw and tb-mbj formalisms |
topic | Data Descriptor |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5944908/ https://www.ncbi.nlm.nih.gov/pubmed/29737975 http://dx.doi.org/10.1038/sdata.2018.82 |
work_keys_str_mv | AT choudharykamal computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT zhangqin computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT reidandrewce computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT chowdhurysugata computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT vannguyennhan computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT trauttzachary computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT newrockmarcusw computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT congofaicalyannick computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms AT tavazzafrancesca computationalscreeningofhighperformanceoptoelectronicmaterialsusingoptb88vdwandtbmbjformalisms |