The structure and electronic properties of tetrahedrally bonded hydrogenated amorphous carbon

Salek, Alan G.; Le, P. Y.; Partridge, J. G.; Raeber, T. J.; Haberl, Bianca; Boehler, Reinhard; Murdoch, B. J.; Bradby, Jodie E.; Ratcliff, T.; Elliman, Roberg G.; McKenzie, David R.; McCulloch, Dougal G.

doi:10.1063/5.0147494

Title: The structure and electronic properties of tetrahedrally bonded hydrogenated amorphous carbon

Journal Article · 04 May 2023 · Applied Physics Letters

DOI: https://doi.org/10.1063/5.0147494 · OSTI ID:1973332

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RMIT University, Melbourne, VIC (Australia)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Australian National Univ., Canberra, ACT (Australia)
Univ. of Sydney, NSW (Australia)

In this work, we have synthesized hydrogenated and deuterated amorphous carbon materials that have a density, 2.7 ± 0.1 g/cm³, consistent with almost entirely tetrahedral bonding. In hydrogen-free tetrahedral amorphous carbon, the presence of a minority of sp2 bonded atoms leads to localized states that could be passivated with hydrogen by analogy with hydrogenated amorphous silicon. Neutron diffraction analysis demonstrated that the local bonding environment is consistent with ab initio models of high density hydrogenated tetrahedral amorphous carbon and with the related tetrahedral molecular structure neopentane. The optical bandgap of our material, 4.5 eV, is close to the bandgap in the density of states determined by scanning tunneling spectroscopy (4.3 eV). This bandgap is considerably larger than that of hydrogen-free tetrahedral amorphous carbon, confirming that passivation of sp² associated tail-states has occurred. Both the structural and electronic measurements are consistent with a model in which the tetrahedrally bonded carbon regions are terminated by hydrogen, causing hopping conductivity to dominate.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1973332

Journal Information:: Applied Physics Letters, Vol. 122, Issue 18; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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