English

Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C$_3$N$_4$ with hole doping

Superconductivity 2024-01-05 v2 Materials Science

Abstract

C3_3N4_4 is a recently discovered phase of carbon nitrides with the tetragonal crystal structure [D.Laniel et al.\textit{et al.}, Adv. Mater. 2023, 2308030] that is stable at ambient conditions. C3_3N4_4 is a semiconductor exhibiting flat-band anomalies in the valence band, suggesting the emergence of many-body instabilities upon hole doping. Here, using state-of-the-art first-principles calculations we show that hole-doped C3_3N4_4 reveals strong electron-phonon coupling, leading to the formation of a gapped superconducting state. The phase transition temperatures turn out to be strongly dependent on the hole concentration. We propose that holes could be injected into C3_3N4_4 via boron doping which induces, according to our results, a rigid shift of the Fermi energy without significant modification of the electronic structure. Based on the electron-phonon coupling and Coulomb pseudopotential calculated from first principles, we conclude that the boron concentration of 6 atoms per nm3^3 would be required to reach the critical temperature of \sim36 K at ambient pressure.

Keywords

Cite

@article{arxiv.2308.16507,
  title  = {Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C$_3$N$_4$ with hole doping},
  author = {Alexander N. Rudenko and Danis I. Badrtdinov and Igor A. Abrikosov and Mikhail I. Katsnelson},
  journal= {arXiv preprint arXiv:2308.16507},
  year   = {2024}
}

Comments

Calculation of the Coulomb pseudopotential revised, which lowered the predicted Tc. Final version: 10 pages incl. Supplemental Material, 10 figures, and 2 tables