Abstract:In this study, N-doped diamond films were prepared through microwave plasma chemical vapor deposition with NH 3 /CH 4 /H 2 gas mixtures. The effects of the ammonia addition to the process gas mixture on the morphology and structure of diamond films were systematically investigated through characterization by scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray diffraction (XRD), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). This work focuses on the ammonia addition to the process gas mixtures in the narrow range of N/C ratios from 0.4% to 1.0%. The results reveal that different N/C ratios can affect the morphology, the preferred crystal orientation, and the sp 3 /sp 2 ratio in the films. When the N/C ratio of the process gas mixture ranges from 0.6% to 1.0%, the XRD and SEM results show that ammonia addition is beneficial for the growth of the (110) faceted grains. When the N/C ratio of the process gas mixture ranges from 0.8% to 1.0%, the XPS and Raman results indicate that the diamond films exhibit a considerable enhancement in the sp 3 fraction.

Abstract:The adsorption and migration activation energies of boron atoms on a hydrogen-terminated diamond (001) surface were calculated using first principles methods based on density functional theory. The values were then used to investigate the behavior of boron atoms in the deposition process of B-doped diamond film. On the fully hydrogen-terminated surface, the adsorption energy of a boron atom is relatively low and the maximum value is 1.387 eV. However, on the hydrogen-terminated surface with one open radical site or two open radical sites, the adsorption energy of a boron atom increases to 4.37 eV, and even up to 5.94 eV, thereby forming a stable configuration. When a boron atom deposits nearby a radical site, it can abstract a hydrogen atom from a surface carbon atom, and then form a BH radical and create a new radical site. This study showed that the number and distribution of open radical sites, namely, the adsorption of hydrogen atoms and the abstraction of surface hydrogen atoms, can influence the adsorption and migration of boron atoms on hydrogen-terminated diamond surfaces.

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