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Electronic level alignment at a metal-molecule interface from a short-range hybrid functional

Par Conseil national de recherches du Canada

DOITrouver le DOI : https://doi.org/10.1063/1.3655357
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FormatTexte, Article
Résumé
Hybrid functionals often exhibit a marked improvement over semi-local functionals in the description of the electronic structure of organic materials. Because short-range hybrid functionals, notably the Heyd-Scuseria-Ernzerhof (HSE) functional, can also describe the electronic structure of metals reasonably well, it is interesting to examine to which extent they can correctly describe the electronic structure at metal-organic interfaces. Here, we address this question by comparing HSE calculations with many-body perturbation theory calculations in the GW approximation, or with experimental photoemission data, for two prototypical systems: benzene on graphite and benzene diamine on gold. For both cases, we find that while HSE yields results that are somewhat closer to experiment than those of semi-local functionals, the HSE prediction is still lacking quantitatively by ∼1 eV. We show that this quantitative failure arises because HSE does not correctly capture the fundamental gap of the organic or its renormalization by the metal. These discrepancies are traced back to missing long-range exchange and correlation components, an explanation which applies to any conventional or short-range hybrid functional.
Date de publication
Maison d’éditionAIP Publishing
Dans
  • The Journal of Chemical Physics 135, nº 16, 164706.
Langueanglais
Publications évaluées par des pairsOui
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Numéro NPARC23003164
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Identificateur de l’enregistrement54ad8543-d19a-4ef7-bd25-3a6c62f0c69d
Enregistrement créé2018-05-03
Enregistrement modifié2020-04-21
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