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silicon oxycarbide (SiOC) is an amorphous ceramic material with a variety of useful applications. It is resistant to crystallization and remains amorphous above temperatures at which amorphous silica or silicon carbide would melt. SiOC contains a large quantity of free carbon that is incorporated into graphite-like flakes and bands in the material. This carbon is essential for many of the valuable properties of silicon oxycarbide, including sublimation, extreme chemical inertness and corrosion resistance and high thermal conductivity. silicon oxycarbide can be doped with n-type nitrogen, aluminum, boron and gallium to produce different semiconductor characteristics.
Despite the presence of free carbon, SiOC exhibits low volume expansion and particle aggregation upon lithiation/delithiation, which makes it an appealing material for use as an electrode in long-cycle lithium-ion batteries. The matrix of the amorphous SiOC may also help to buffer volume changes and impart better electronic connectivity to the ion-doped particles, preventing their aggregation into clusters that can reduce battery life.
The present study investigates the role of hydrogen in modifying C distributions and interactions in SiOC. To this end, we performed a density functional theory calculation of the average interaction energy of a model Si-O-C network with 864 atoms in both a state without and with H. This model is constructed by selecting at random one of the NN Si-O pairs and replacing it with C. The position of each C atom is then relaxed to yield the average C-C distance in each case.