JARVIS_HOPV
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
下载链接：
https://materials.colabfit.org/id/DS_mvuwxu67yrdy_0
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资源简介：
The JARVIS_HOPV dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Harvard organic photovoltaic (HOPV) dataset, collated experimental data from the literature. Quantum-chemical calculations are performed using five functionals: NP86, PBE0, B3LYP, M06-2X and basis sets. In addition to HOMO, LUMO and gap energies, calculations include open circuit potentials (Voc), short circuit current density (Jsc) and percent conversion efficiency (PCE). JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
提供机构：
ColabFit
创建时间：
2024-03-28
