Superconductivity in monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Ba</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:math> electride: First-principles study
Xiaole Qiu, Jianfeng Zhang, Huan-Cheng Yang, Zhong-Yi Lu, Kai Liu
Abstract
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and superconducting properties of the two-dimensional electride ${\mathrm{Ba}}_{2}\mathrm{N}$ in the monolayer limit. Our results show that monolayer ${\mathrm{Ba}}_{2}\mathrm{N}$ has a low work function of 3.0 eV and a predicted superconducting transition temperature (${T}_{c}$) of 3.4 K. The superconductivity can be further improved with the tensile strain, which results from the increase of density of states at the Fermi level as well as the enhanced coupling between inner-layer electrons and phonons. Remarkably, at the $4%$ tensile strain, the acoustic branches have noticeable softening at the $K$ point of the Brillouin zone and the superconducting ${T}_{c}$ can reach 10.8 K. The effect of lattice strain on the electron transfer from the superficial region to the inner-layer region of monolayer ${\mathrm{Ba}}_{2}\mathrm{N}$ may also apply to other electride materials and influence their physical properties.