JARVIS-DFT-Optoelectronics

We perform high-throughput density functional theory (DFT) calculation of optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using OptB88vDW (OPT) and Tran-Blaha modified Becke Johnson potential (MBJ) potential. 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 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 function obtained with OPT and MBJ are in comparable agreement with experiments. The data is available at our website: http://www.ctcms.nist.gov/~knc6/JVASP.html .

我们采用OptB88vDW（OPT）与Tran-Blaha修改型Becke-Johnson势（MBJ）两种泛函，开展光电性质（含电子带隙与频率相关介电函数）的高通量密度泛函理论（DFT）计算。本数据集通过JARVIS-DFT数据库公开发布。我们利用该数据集对比两种理论形式的差异，并在具备对应实验数据的情况下，量化两种方法的预测精度。目前本数据集包含17805条OPT带隙与介电函数数据，以及7358条MBJ对应数据。研究发现，MBJ对带隙的预测效果优于OPT，可通过相对低成本的方式改善DFT方法广为人知的带隙预测偏差问题。OPT与MBJ计算得到的介电函数峰位，均与实验结果具备相当的吻合度。数据集可通过以下网址获取：http://www.ctcms.nist.gov/~knc6/JVASP.html。