Study of the electronic properties of Li-intercalated nitrogen doped graphite

Abstract

First-principles calculations are used to investigate the electronic properties of N-doped graphenes, including graphitic, pyridinic and pyrrolic nitrogens. The pristine, graphitic and pyridinic N-doped graphenes are also employed in stage-1 Li–graphite intercalation compounds and their electronic properties were investigated. The results indicate that the pristine graphene shows a zero-gap semiconducting behaviour, while the conductive behaviour in graphitic graphene changes to n-type. The pyridinic and pyrrolic defects make a p-type semiconductor. In the Li intercalation compounds, the greatest contribution of Li atoms to the total density of states is from the hybridization of 2s and 2p states in the conduction band.

Keywords:

• density functional theory
• N-doped graphene
• Li–graphite intercalation
• electronic band structure
• density of states