Abstract
The adsorption of atomic and molecular nitrogen and ammonia on silicon carbide is considered within two physically different (solid-state and quantum-chemical) approaches. In the solid-state approach, the Haldane–Anderson model is used for the density of states of the SiC 4H and 6H polytypes to demonstrate that the energy of binding to the substrate is 6 and 3 eV for N atoms and N2 molecule, respectively. In the quantum-chemical approach, the model of a surface diatomic molecule is used to find that the binding energy of atomic nitrogen is 6 and 4 eV for adsorption on the C- and Si-edges, respectively. It has been established that the charge transfer between an adsorbate and the substrate may be neglected in all the considered cases. It has been hypothesized that the dissociation of a molecule with the further passivation of its dangling sp3-orbitals with hydrogen atoms takes place for silicon carbide as in the case of ammonia adsorption on Si(100).
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The authors are grateful to S.A. Kukushkin for proposing the topic and useful discussions.
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Translated by E. Glushachenkova
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Davydov, S.Y., Posrednik, O.V. On the Adsorption of Gases on Silicon Carbide: Simple Estimates. Phys. Solid State 61, 1490–1493 (2019). https://doi.org/10.1134/S1063783419080109
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DOI: https://doi.org/10.1134/S1063783419080109