Abstract
Polymer-derived silicon oxycarbide (SiCO) ceramics are potential anode materials in Li battery due to large lithium capacity and little volume change during lithium insertion. In this study, first principle study is performed to investigate the structural and electronic properties of Si8CxO16−x. The population analysis of Si–O and Si–C bonds demonstrate covalent character, which plays a key role in the mechanical properties of SiCO. The stronger mixing between the Si and C states indicates a stronger covalent bonding character of Si–C than Si–O bonding. The calculated electronic densities show a mixture of covalent and ionic behavior of Si–C and Si–O bonds.
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