Electron-phonon driven charge density wave and superconductivity in a <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>TaSi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math> monolayer
Yan Luo, Ruiqi Ku, Jianguo Si, Pengfei Liu, Hao Gao, Liujiang Zhou, Bao‐Tian Wang
University of Electronic Science and Technology of China Institute of High Energy Physics Harbin Institute of Technology China Spallation Neutron Source
内容与影响
Charge-density wave (CDW) and superconductivity, as well as their interplay, are fascinating topics in condensed-matter physics. In this work, we propose a single-layer (SL) CDW material, $1T\text{\ensuremath{-}}{\mathrm{TaSi}}_{2}{\mathrm{N}}_{4}$, among synthesized two-dimensional (2D) ${\mathrm{MoSi}}_{2}{\mathrm{N}}_{4}$ family. Through first-principles simulations, its stability, vibrational properties, electronic structures, CDW, and superconductivity have been systematically scrutinized. The Ta-${\mathit{d}}_{{z}^{2}}$ orbitals occupy mainly at the Fermi level and SL $1T\text{\ensuremath{-}}{\mathrm{TaSi}}_{2}{\mathrm{N}}_{4}$ exhibits intrinsic metallic property. Besides, the CDW transition temperature (${T}_{\mathrm{CDW}}$) is estimated to be $\ensuremath{\sim}500$ K by using the temperature dependent effective potential technique. We found that it is the electron-phonon couping (EPC) that drives the CDW to form. Furthermore, its CDW orders can be manipulated by carrier doping and applying strain. At doping of 0.14 h/cell, the CDW instability is effectively suppressed and it changes to a 2D superconductor below $\ensuremath{\sim}21.84$ K. Moreover, its superconducting transition temperature ${\mathit{T}}_{c}$ under the strain of 10% is $\ensuremath{\sim}10.47$ K. Physically, the superconductivity in stabilized $1T\text{\ensuremath{-}}{\mathrm{TaSi}}_{2}{\mathrm{N}}_{4}$ monolayer is mainly contributed by the EPC between electrons from the Ta-${\mathit{d}}_{{z}^{2}}$ orbitals and phonon vibrations from the $\mathrm{Ta}\text{\ensuremath{-}}xy$ and $\mathrm{N}\text{\ensuremath{-}}z$ modes with evident soft phonon mode.
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