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.
Highlights
Boron-doped diamond (BDD) films deposited by chemical vapor deposition (CVD) have attracted increasing research attentions owing to their outstanding properties, including mechanical and electrochemical stability, as well as a wide potential window, low and stable background current, good biocompatibility, high corrosion resistance, and high efficiency in electrochemical oxidation processes
The surface chemical process involved in the CVD diamond and BDD film growth has been extensively investigated [9,10,11,12,13,14,15]
Hydrogen A and B were abstracted, the configuration stood for the model with two open radical sites along the dimer row; when Hydrogens B and C were abstracted, the configuration represented the model with two open radical sites along the dimer chain by the ring-opening side; and when Hydrogens E and B were abstracted, the configuration represented the model with two open radical sites along the dimer chain by the ring-closing side
Summary
Boron-doped diamond (BDD) films deposited by chemical vapor deposition (CVD) have attracted increasing research attentions owing to their outstanding properties, including mechanical and electrochemical stability, as well as a wide potential window, low and stable background current, good biocompatibility, high corrosion resistance, and high efficiency in electrochemical oxidation processes. The surface chemical process involved in the CVD diamond and BDD film growth has been extensively investigated [9,10,11,12,13,14,15]. The present study focused on the adsorption and migration behavior of boron atoms on a hydrogen-terminated diamond (001) surface. The investigation focused on boron atoms on a fully hydrogen-terminated surface and boron atoms on hydrogen-terminated surfaces with one and two open radical sites
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