Theoretical prediction of superconductivity in monolayer B3N
Hao-Dong Liu, Ya-Ping Li, Liu Yang, Na Jiao, Meng-Meng Zheng, Hong-Yan Lu, Ping Zhang
DOI 10.1103/PhysRevB.105.224501 · Physical Review B
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Abstract
Using first-principles calculations, we predict the two-dimensional (2D) monolayer boron-nitrogen compound B3N, which shows a honeycomb lattice similar to graphene. Its stability is proved by phonon spectra and ab initio molecular dynamics simulations. Since pristine B3N is a metal by band structure calculation, we investigate the electron-phonon coupling and possible phonon-mediated superconductivity. Based on the Eliashberg equation, the calculated electron-phonon coupling strength is about 0.66, and the superconducting transition temperature Tc is 14.1 K, which is comparable to that of borophene. Furthermore, when 0.04 electron/cell doping and 10% biaxial tensile strain are applied, Tc can be increased to 17.4 K. Thus, the predicted B3N provides a platform for 2D superconductivity.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| B3N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 14.1 | Pressure not reported | unknown |
| B3N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 17.4 | 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 |
| BN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 41.6 | Pressure not reported | unknown |
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