First Principles Study of Penta-siligraphene as High-Performance Anode Material for Li-Ion Batteries.

ABSTRACT: From first principles calculations, a novel pentagonal Si/C complexity is predicted to have potential applications as a promising anode material for Li-ion batteries. It is found that the structural and thermal stability of the penta-siligraphene (P-Si₂C₄) is better than penta-graphene that is composed of C atoms only. Electronic band structure analysis shows that the empty C-2p_z state in the P-Si₂C₄ provides space to accommodate and stabilize electrons from Li, which makes Li storage energetically favorable. As a result, four Li atoms can be stored by one formula unit of the P-Si₂C₄, corresponding to a theoretical gravimetric Li storage capacity of 1028.7 mAhg^-1. The metallic electronic structures of t

SUBMITTER: Wang H 

PROVIDER: S-EPMC6667540 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature