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Superconductivity of boron-doped graphane under high pressure.

ABSTRACT: Based on first-principles calculations, the properties of B-doped graphane under high pressure up to 380 GPa are investigated. We find that B-doped graphane undergoes a phase transition from phase-α to phase-β at 6 GPa. Different from pristine graphane (X. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov and A. O. Lyakhov, Graphane sheets and crystals under pressure, Proc. Natl. Acad. Sci. U. S. A., 2011, 108, 6833-6837), phase-γ of B-doped graphane is kinetically unstable. The calculated superconducting transition temperature of B-doped graphane at ambient pressure is 45 K, and pressurization can increase the transition temperature notably, e.g., 77 K at 100 GPa. Both the electronic states at the Fermi level and the electron-phonon coupling are mainly contributed by B-C characteristics, indicating that the B-doping plays a key role in the superconductivity.

SUBMITTER: Cheng Y

PROVIDER: S-EPMC9061170 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Superconductivity of boron-doped graphane under high pressure.

Cheng Ya Y Wang Xianlong X Zhang Jie J Yang Kaishuai K Niu Caoping C Zeng Zhi Z

RSC advances 20190308 14

Based on first-principles calculations, the properties of B-doped graphane under high pressure up to 380 GPa are investigated. We find that B-doped graphane undergoes a phase transition from phase-α to phase-β at 6 GPa. Different from pristine graphane (X. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov and A. O. Lyakhov, Graphane sheets and crystals under pressure, Proc. Natl. Acad. Sci. U. S. A., 2011, 108, 6833-6837), phase-γ of B-doped graphane is kin ...[more]

PMID: 35521158

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