不同氧压下脉冲激光沉积LiCoO2薄膜的研究

使用脉冲激光沉积(PLD)法,在不同的氧压下制备了锂离子二次电池正极材料LiCoO2的薄膜.利用X射线衍射(XRD)、原子力显微镜(AFM)等分析测试方法,对沉积的薄膜进行了晶体结构和表面形貌的分析.结果显示,氧压达到正常标准时(加Pa),LiCoO:薄膜具有明显的c轴择优取向,同时薄膜的晶粒尺寸更为均匀,表面更为光滑.而氧压较低(1 Pa)时,薄膜表现为随机取向.这些结果表明,PLD方法制备LiCoO2薄膜时应该充分考虑腔体气压对等离子体的散射作用以提高薄膜表面的质量.     

First principles studies on the electronic structures of LiMxFe1-xPO4 （M = Co, Ni and Rh）

The local crystal structures and electronic structures of LiMxFe1-xPO4 （M = Co, Ni, Rh） are studied through first-principles calculations. The lattice constants and unit cell volumes are smaller for the Co and Ni doped materials than for pure LiFePO4, while larger than for the Rh doped material. The local structures around M atoms in the doped materials are studied in details. The total density of states （DOS） and atomic projected DOS （PDOS） are all calculated and analysed in detail. The results give a reasonable prediction to the improvement of electronic conductivity through Fe-site doping in LiFePO4 material.