A reactive molecular dynamics study of the hydrogenation of diamond surfaces

EF Oliveira and MR Neupane and CX Li and H Kannan and X Zhang and AB Puthirath and PKB Shah and AG Birdwell and TG Ivanov and R Vajtai and DS Galvao and PM Ajayan, COMPUTATIONAL MATERIALS SCIENCE, 200, 110859 (2021).

DOI: 10.1016/j.commatsci.2021.110859

Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the specific orientation that would provide the optimum hydrogen coverage. In addition, most theoretical work in the literature use models with 100% hydrogenated diamond surfaces to study electronic properties, which could be unreachable experimentally. In this work, we have carried out a detailed study using fully atomistic reactive molecular dynamics (MD) simulations on low indices diamond surfaces i.e. (001), (013), (1 1 0), (1 1 3), and (1 1 1) to evaluate the quality and hydrogenation thresholds on different diamond surfaces and their possible effects on electronic properties. Our simulation results indicate that the 100% surface hydrogenation on these surfaces is hard to achieve because of the steric repulsion between the terminated hydrogen atoms. Among all the considered surfaces, the (001), (110), and (113) surfaces incorporate a larger number of hydrogen atoms and passivate the surface dangling bonds. Our results on hydrogen stability also suggest that these surfaces with optimum hydrogen coverage are robust under extreme conditions and could provide homogeneous p-type surface conductivity on the diamond surfaces, a key requirement for high-field, high-frequency device applications.

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