Superconductivity of boron-doped graphane under high pressure

Ya Cheng; Xianlong Wang; Jie Zhang; Kaishuai Yang; Caoping Niu; Zhi Zeng

doi:10.1039/c8ra10241d

Superconductivity of boron-doped graphane under high pressure

RSC Adv. 2019 Mar 8;9(14):7680-7686. doi: 10.1039/c8ra10241d. eCollection 2019 Mar 6.

Authors

Ya Cheng^{1

2}, Xianlong Wang^{1

2}, Jie Zhang¹, Kaishuai Yang^{1

2}, Caoping Niu^{1

2}, Zhi Zeng^{1

2}

Affiliations

¹ Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031 China xlwang@theory.issp.ac.cn zzeng@theory.issp.ac.cn.
² University of Science and Technology of China Hefei 230026 China.

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.