Fullerene-like B C N thin films a computational andexperimental study

• Ab initio calculations show that the energy cost for incorporating lattice defects such as pentagons and heptagons is significantly reduced for BCN compared to BN, thus promoting bending of basal planes in these compounds. Boron–carbon–nitride (Bsingle bondCsingle bondN) thin films with a fullerene-like (FL) microstructure were then deposited by dual cathode magnetron sputtering from C and B4C targets. Up to 1 μm thick films were grown at a total gas pressure of 3 mTorr (0.4 Pa) in varying Ar/N2 ratios, and substrate temperatures between 225 and 350 °C. Compositional and microstructural studies were performed using RBS, SEM and HREM, respectively. Depending on the deposition condition, ternary BxCyNz films with fullerene-like microstructure could be prepared in agreement with the calculations within the composition range 0 ≤ x ≤ 53, 15 ≤ y ≤ 62, and 24 ≤ z ≤ 50 at.%. Fullerene-like structures also tend to form at lower temperatures in the case of BCN compared to CN. Nanoindentation measurements show that all BxCyNz films exhibited a highly elastic response independent of elemental composition. In addition, the calculations suggest a driving force for C and BN phase separation.

Nyckelord

Ab initio calculations; Fullerene-like materials; BCN compounds; Thin films Reactive magnetron sputtering

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