石墨烯和硼氮类石墨烯对LiFePO4表面结构的改进及其电导的促进作用

doi:10.3866/PKU.WHXB201304232

Abstract

Abstract:

Density functional theory calculations are used to investigate the surface structure and electric conductivity of the (010) surface of LiFePO₄ coated with graphene or graphene-like B-C-N. The calculations indicate that the interaction between the coating and LiFePO₄ (010) surface improves the electric conductivity of the LiFePO₄ (010) surface. The band gap decreases from 3.3 to 2.1 eV when the LiFePO₄ (010) surface is coated with graphene. When the LiFePO₄ (010) surface is coated with graphene-like B-C-N, the valence band maximum and conduction band minimum are still dominated by Fe-3d orbitals; however, two in-gap states with an interval of 0.6 eV appear in the band gap, which are attributed to the bonding interaction between graphene-like B-C-N and the LiFePO₄ (010) surface.

Key words: LiFePO₄, Graphene, Graphene-like B-C-N, Density of states, Density functional theory

MSC2000:

O641

SUN Chao, YAN Liu-Ming, YUE Bao-Hua. Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating[J].Acta Phys. -Chim. Sin., 2013, 29(08): 1666-1672.

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Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating

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Improvement of Surface Structure and Enhancement of Conductivity of LiFePO4 Surface by Graphene and Graphene-Like B-C-N Coating

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Improvement of Surface Structure and Enhancement of Conductivity of LiFePO₄ Surface by Graphene and Graphene-Like B-C-N Coating