First-principles calculations of monolayer hexagonal boron nitride: Possibility of superconductivity
Xiao-Tian Jin, Xun-Wang Yan, Miao Gao
DOI 10.1103/PhysRevB.101.134518 · Physical Review B
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Abstract
Based on density-functional first-principles calculations and the Wannier interpolation technique, we have investigated the electron-phonon coupling (EPC) in hole-doped monolayer hexagonal boron nitride (h-BN). We align the Fermi level to a Van Hove singularity by 0.4 holes/cell doping, the largest hole concentration that can be realized in monolayer h-BN. Under this doping level, the EPC for free-standing monolayer h-BN is weak. However, biaxial tensile strain can enhance the EPC significantly. We predict that monolayer h-BN can become a phonon-mediated superconductor by the synergic effects of hole doping and biaxial tensile strain, with transition temperature exceeding 40 K.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| 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 |
| 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 |
| BN Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 25 | Pressure not reported | unknown |
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