Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C3N4 with hole doping
2024 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 109, no 1, article id 014502Article in journal (Refereed) Published
Abstract [en]
C3N4 is a recently discovered phase of carbon nitrides with the tetragonal crystal structure [D. Laniel et al., Adv. Mater. (2023), doi:10.1002/adma.202308030] that is stable at ambient conditions. C3N4 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 C3N4 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 C3N4 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 would be required to reach the critical temperature of ∼36 K at ambient pressure.
Place, publisher, year, edition, pages
American Physical Society , 2024. Vol. 109, no 1, article id 014502
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-201592DOI: 10.1103/PhysRevB.109.014502ISI: 001174862200001Scopus ID: 2-s2.0-85181869225OAI: oai:DiVA.org:liu-201592DiVA, id: diva2:1844158
Note
Funding Agencies|FASTCORR, (KAW-2018.0194); European Research Council, ERC, (854843); Linköpings Universitet, LiU, (2009 00971); Vetenskapsrådet, VR, (2019-05600)
2024-03-132024-03-132025-05-23