Hydrogen-induced phase stability and phonon mediated-superconductivity in two-dimensional van der Waals Ti2C MXene monolayer

Literature Information

Publication Date 2022-12-09
DOI 10.1039/D2CP05470A
Impact Factor 3.676
Authors

P. Tsuppayakorn-aek, T. Bovornratanaraks, W. Luo


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Abstract

Herein, we report the phase stability of the hydrogenated Ti2C MXene monolayer using an evolutionary algorithm based on density functional theory. We predict the existence of hexagonal Ti2CH, Ti2CH2, and Ti2CH4. 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 Tc values are 0.2 K, 2.3 K, and 9.0 K for Ti2CH, Ti2CH2, and Ti2CH4, respectively. The translation and libration adopted by stretch and bent vibrations contribute to the increasing Tc of Ti2CH4. 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 Tc for Ti2CHx, but also demonstrates the first theoretical evidence of the existence of H-rich MXene in the example of Ti2CH4. Therefore, it potentially provides a guideline for developing hydrogenated 2D superconductive applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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