Cheng Ya, Wang Xianlong, Zhang Jie, Yang Kaishuai, Niu Caoping, Zeng Zhi
Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences Hefei 230031 China
University of Science and Technology of China Hefei 230026 China.
RSC Adv. 2019 Mar 8;9(14):7680-7686. doi: 10.1039/c8ra10241d. eCollection 2019 Mar 6.
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, , 2011, , 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, , 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.
基于第一性原理计算，研究了高达380吉帕高压下硼掺杂石墨烷的性质。我们发现硼掺杂石墨烷在6吉帕时会发生从α相到β相的相变。与原始石墨烷不同（X. Wen、L. Hand、V. Labet、T. Yang、R. Hoffmann、N. W. Ashcroft、A. R. Oganov和A. O. Lyakhov，《压力下的石墨烷片和晶体》，《物理评论快报》，2011年，第107卷，第24期，6833 - 6837页），硼掺杂石墨烷的γ相在动力学上是不稳定的。计算得出硼掺杂石墨烷在常压下的超导转变温度为45 K，加压可显著提高转变温度，在100吉帕时为77 K。费米能级处的电子态和电子 - 声子耦合主要由B - C特性贡献，表明硼掺杂在超导性中起关键作用。
