Theoretical prediction of superconductivity in intrinsic and hydrogenated transition metal mononitride monolayers
Shiye Chen, Meiling Xu, Yiming Zhang, Weishuo Xu, Caoping Niu, Yinwei Li
DOI 10.1103/xhj7-n8g5 · Physical Review B
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Abstract
Two-dimensional superconductors have garnered significant attention due to their exceptional quantum properties, particularly tunable superconductivity, which holds great potential for advanced quantum technologies. In this study, first-principles calculations reveal two stable transition metal mononitride monolayers—1T- and 1H−Mo2N2—featuring chemically distinct Mo- and N-terminated surfaces. Electron-phonon coupling calculations predict the superconducting transition temperatures (Tc) of ∼13.6 K for the 1T phase and ∼13.5 K for the 1H phase. The coupling between Mo dz2 orbital electrons at the Fermi level and out-of-plane acoustic phonon modes associated with Mo atoms is identified as a key contributor to superconductivity. Hydrogenation on the Mo-terminated surface boosts Tc to 25.4 K in 1T phase, driven by the increase of Mo dz2 electronic states at the Fermi level and the softening of the out-of-plane acoustic mode induced by the activation of Mo-H bond stretching vibrations. In contrast, hydrogenation on the N-terminated surface suppresses superconductivity due to the inhibition of out-of-plane Mo vibrations. Furthermore, double-sided hydrogenation on both surfaces reduces Tc to 16.9 K in the 1T phase and 8.2 K in the 1H phase. These findings provide valuable insights into tunable superconductivity in two-dimensional materials through targeted site-dependent hydrogenation.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LiC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 8.1 | Pressure not reported | unknown |
| CaC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7 | Pressure not reported | unknown |
| KC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4.5 | Pressure not reported | unknown |
| MoS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10.8 | Pressure not reported | unknown |
| NiTe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 11.3 | Pressure not reported | unknown |
| Mo2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 10 | Pressure not reported | unknown |
| MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | Pressure not reported | unknown |
| MoSH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 28.5 | Pressure not reported | unknown |
| CaB3H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39.3 | Pressure not reported | unknown |
| Ti2B2H4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 48.6 | Pressure not reported | unknown |
| AlB2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 52.6 | Pressure not reported | unknown |
| LiBCH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 82 | Pressure not reported | unknown |
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