Tsuppayakorn-Aek P, Bovornratanaraks T, Ahuja R, Luo W, Kotmool K
Extreme Conditions Physics Research Laboratory and Center of Excellence in Physics of Energy Materials (CE:PEM), Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.
Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20, Uppsala, Sweden.
Phys Chem Chem Phys. 2023 Jan 18;25(3):2227-2233. doi: 10.1039/d2cp05470a.
Herein, we report the phase stability of the hydrogenated TiC MXene monolayer using an evolutionary algorithm based on density functional theory. We predict the existence of hexagonal TiCH, TiCH, and TiCH. The dynamic and energetic stabilities of the predicted structures are verified through phonon dispersion and formation energy, respectively. The electron-phonon coupling is carefully investigated by employing isotropic Eliashberg theory. The values are 0.2 K, 2.3 K, and 9.0 K for TiCH, TiCH, and TiCH, respectively. The translation and libration adopted by stretch and bent vibrations contribute to the increasing of TiCH. The high-frequency hydrogen modes contribute to the critical temperature increase. Briefly, this work not only highlights the effect of H-content on the increments of for TiCH, but also demonstrates the first theoretical evidence of the existence of H-rich MXene in the example of TiCH. Therefore, it potentially provides a guideline for developing hydrogenated 2D superconductive applications.
在此，我们使用基于密度泛函理论的进化算法报告了氢化TiC MXene单层的相稳定性。我们预测了六方TiCH、TiCH和TiCH的存在。分别通过声子色散和形成能验证了预测结构的动力学和能量稳定性。采用各向同性Eliashberg理论仔细研究了电子 - 声子耦合。TiCH、TiCH和TiCH的 值分别为0.2 K、2.3 K和9.0 K。拉伸和弯曲振动所采用的平移和振动对TiCH的增加有贡献。高频氢模式有助于临界温度升高。简而言之，这项工作不仅突出了H含量对TiCH的 增量的影响，而且在TiCH的例子中证明了富氢MXene存在的首个理论证据。因此，它可能为开发氢化二维超导应用提供指导。
