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Applied Physics 2021
锗石墨烯作为Li离子电池负极材料的第一性原理研究
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Abstract:
采用基于密度泛函理论的第一性原理方法计算了Li在锗掺杂的AAAA型、AABB型和ABAB型石墨烯表面的吸附性质、态密度、电学性质及迁移行为。结果表明，三种掺杂石墨烯结构中，Li原子的稳定吸附位置都为Ge的次近邻H位和Ge原子凹侧上方的Ge-T位。AABB型锗掺杂石墨烯总能量最低，ABAB型锗掺杂石墨烯晶格变化最小，AAAA型锗掺杂石墨烯对Li原子的吸附能力最强。Li原子吸附后，AABB型和ABAB型的锗掺杂石墨烯在费米能级处的态密度提升比较大，产生的载流子更多，电子传导更好，有三个方向的电荷转移：Li→石墨烯、石墨烯→Ge和Li→Ge。Li在AABB型锗掺杂石墨烯表面主要沿1H→2H的迁移路径进行扩散，能垒仅为0.211 eV。研究表明三种结构中AABB型锗掺杂石墨烯更适合作锂离子电池的负极材料。
The first-principles method based on density functional theory was used to calculate the adsorption properties, electronic density of states, electrical properties and migration behavior of Li on the surface of Germagraphene of AAAA, AABB and ABAB types. Among the three Germagraphene structures, the stable adsorption positions of Li atoms are both the next H-site of Ge and the Ge-T site above the concave side of Ge atoms. The total energy of AABB-Germagraphene is the lowest, the lattice change of ABAB Germagraphene is the lowest, and the adsorption energy of AAAA Germa-graphene to Li atoms is the strongest. After Li atom adsorption, the density states of AABB and ABAB Germagraphene improve greatly at the Fermi energy level, resulting in more carriers, better electron conduction, and three-direction charge transfer: Li→graphene, graphene→Ge and Li→Ge. Li diffuses on the surface of AABB Germagraphene mainly along the migration path from 1H to 2H with an energy barrier of 0.211 eV. The results show that AABB Germagraphene is more suitable for cathode material of lithium ion battery.
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