【摘 要】
：
First-principles computational studies under density functional theory (DFT) framework were used to investigate the structural stability,conductivity and voltage profile of LiFe1-nNnP1-mMmO4 (N,M =Si or S) electrode materials.It is found that the LiFeP7/8
【机 构】
：
State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal,Department of Materia
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First-principles computational studies under density functional theory (DFT) framework were used to investigate the structural stability,conductivity and voltage profile of LiFe1-nNnP1-mMmO4 (N,M =Si or S) electrode materials.It is found that the LiFeP7/8Si1/8O4 system has the most stable structure.After doping,the band gap values of the systems decrease gradually,and LiFe7/8S1/8PO4 system has a minimum band gap of 1.553 eV,attributed to the hybridization of the Fe-d and S-p orbital electrons.The LiFeP7/8S1/8O4 system demonstrates the characteristic of n-type semiconductor,and other doping systems have the feature of p-type semiconductor.Charge density difference maps show that the covalent property of Si-O bond is enhanced in the LiFeP7/8Si1/8O4 system.The average dis-tance of Li and O atoms in the S doping systems increases from 0.21026 to 0.21486 and 0.21129 nm,respectively,indicating that doping broadens significantly the channel of Li ion de-intercalation in LiFe7/8S1/8PO4 and LiFeP7/8S1/8 O4.Additionally,the results of lithium intercalation potential imply that the voltages of the doping systems fall into the range of 2.23-2.86 V.
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