Theoretical prediction of superconductivity in two-dimensional hydrogenated metal diboride: M2B2H(M=Al, Mg, Mo, W)
Yu-Lin Han, Hao-Dong Liu, Na Jiao, Meng-Meng Zheng, Hong-Yan Lu, Bao-Tian Wang, Ping Zhang
DOI 10.1103/PhysRevMaterials.7.114802 · Physical Review Materials
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Abstract
In recent years, superconductivity in two-dimensional (2D) layered metal borides has aroused much interest. Here, based on first-principles calculations, we theoretically report four 2D hydrogenated metal diborides: M2B2H(M=Al, Mg, Mo, W), and investigate their geometrical structures, electronic structures, phonon dispersions, thermal stability, dynamic stability, electron-phonon coupling (EPC), superconducting properties, and so on. Results reveal that the introduction of hydrogen atoms expands the frequency range of the phonon spectrum of monolayer M2B2, and significantly increases the EPC. We systematically analyze the specific origins of superconductivity in these hydrogenated low-dimensional systems. The obtained EPC constants λ of M2B2H(M=Al, Mg, Mo, W) are 2.93, 0.86, 1.09, and 1.40, and the corresponding superconducting transition temperatures (Tc) are 52.6, 23.2, 21.5, and 18.6 K, respectively. By further applying electron/hole doping or biaxial tensile strain, the Tc can be further increased, with the highest Tc of 60.2 K in Al2B2H under 0.4% biaxial tensile strain. The predicted M2B2H provides a new platform for 2D superconductivity and may have potential applications in 2D nanodevices.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Al2B2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 52.6 | Pressure not reported | unknown |
| Mg2B2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 23.2 | Pressure not reported | unknown |
| Mo2B2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 21.5 | Pressure not reported | unknown |
| W2B2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 18.6 | Pressure not reported | unknown |
| Al2B2H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 60.2 | Pressure not reported | unknown |
| 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. | 1.4 | Pressure not reported | unknown |
| LiC6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.9 | Pressure not reported | unknown |
| AlC8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 22.2 | Pressure not reported | unknown |
| H2BN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 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 |
| MoSH Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 37.3 | Pressure not reported | unknown |
| HCaB3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 39 | 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 |
| 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 |
| Ti2B2H4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 69.4 | Pressure not reported | unknown |
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