Electric field exfoliation and high-TC superconductivity in field-effect hole-doped hydrogenated diamond (111)

• Published in: Applied surface science 2019-12, Vol.496, p.143709, Article 143709
• Main Authors: Romanin, D., Sohier, Th, Daghero, D., Mauri, F., Gonnelli, R.S., Calandra, M.
• Format: Article
• Language: English
• Subjects: Condensed Matter; Density functional theory; Diamond; Electron-phonon interaction; Electronic properties; Ionic gating; Physics; Superconductivity; Vibrational properties
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2019.143709

We investigate the possible occurrence of field-effect induced superconductivity in the hydrogenated (111) diamond surface by first-principles calculations. By computing the band alignment between bulk diamond and the hydrogenated surface, we show that the electric field exfoliates the sample, separating the electronic states at the valence band top from the bulk projected ones. At the hole doping values considered here, ranging from n = 2.84 × 1013 cm−2 to n = 6 × 1014 cm−2, the valence band top is composed of up to three electronic bands hosting holes with different effective masses. These bands resemble those of the undoped surface, but they are heavily modified by the electric field and differ substantially from a rigid doping picture. We calculate superconducting properties by including the effects of charging of the slab and of the electric field on the structural properties, electronic structure, phonon dispersion and electron-phonon coupling. We find that at a doping level as large as n = 6 × 1014 cm−2, the electron-phonon interaction is λ = 0.81 and superconductivity emerges with TC ≈ 29–36 K. Superconductivity is mostly supported by in-plane diamond phonon vibrations and to a lesser extent by some out-of-plane vibrations. The relevant electron-phonon scattering processes involve both intra and interband scattering so that superconductivity is multiband in nature. [Display omitted] •Electrochemical gating induces electric exfoliation of electronic band structure.•Softened in-plane phonon modes mainly contribute to electron-electron interaction.•Multiband superconductivity occurs for surface hole concentration ndop ∼ 6 × 1014 cm−2.•The estimated critical temperature is TC ∼ 29–36 K and the gap ratio is 3.76.