Abstract
Point defects in diamond such as vacancies act as a strong donor compensation center; therefore, remarkably reduce electron conductivity of diamond-based devices. Artificial synthesis methods of n-type diamond utilize the hydrogen-containing precursors enabling its diffusion into diamond crystal and subsequent formation of hydrogen-vacancy complexes. Here we employ spin-polarized, hybrid density functional theory calculations, in order to characterize the electronic properties and stability of hydrogen-passivated vacancies in diamond. We found strong thermodynamic preference for hydrogen passivation of four vacancy-related dangling bonds. An analysis of formation energy vs Fermi level diagrams indicate, that strong donor compensation effect associated with vacancies can be entirely neutralized by hydrogen incorporation. Thus, a careful control of hydrogen partial pressure in the growth process might be crucial to improve the electron conductivity of n-type diamond.
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Czelej, K., Śpiewak, P. Hydrogen passivation of vacancies in diamond: Electronic structure and stability from ab initio calculations. MRS Advances 2, 309–314 (2017). https://doi.org/10.1557/adv.2017.100
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DOI: https://doi.org/10.1557/adv.2017.100