High Throughput Screening of Organic Electrode Materials for Lithium Battery by Theoretical Method

Screening the appropriate organic electrode material of a lithium battery from the organic structure database by the theoretical method efficiently is crucial for the further experimental study. Unfortunately, the density functional theory is not appropriate due to that it fails to calculate the van der Waals interaction between the organic molecules. In this work, dispersion-corrected density functional theory (DFT-D2) was applied to study nine experimentally reported organic electrode materials, and the theoretical method successfully predicted their potentials, which suggests that it is a feasible method to search and investigate the organic electrode material. The method is further applied to investigate 31 organic crystallines selected from the CCDC (Cambridge Crystallographic Data Centre) database. The theoretical results show that the potentials range from 0.01 eV to 2.76 V, while the capacities distribute from 150 to 623 mAh·g–1, and most of the band gaps are smaller than 2.5 eV, which indicates that they are typical organic semiconductors with high electronic conductivity. The materials with a relatively high potential, high capacity, and small band gap are highligthed, including BAKGOJ, MEHROH, SUQDEN, and NUXGIW, which may be further investigated by experimenters.