Abstract
First-principle calculations were performed to study the crystal structure and electronic structure of nitrogen doped LiFePO4. The nitrogen dopant leaded to the formation of Fe–N covalent bond and some new electronic states emerged in the forbidden band, which decreased the band gap. With the increase of nitrogen doping concentration, more nitrogen atoms formed covalent bond with its adjacent iron atoms and the covalency of Fe–N bond was enhanced. The doping positions of nitrogen had little effect on the electronic structures. The removal of oxygen atoms destroyed the P–O covalent bond and increased the activity of phosphorus near the Fermi level. Both the nitrogen dopant and oxygen vacancies could increase the electronic conductive properties of LiFePO4 system.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
