Prediction of superconductivity in sandwich XB4 (X = Li, Be, Zn and Ga) films

Abstract

Borophenes and 2D boron allotropes are metallic and exhibit a BCS superconducting state, unlike graphene. In-plane stretching vibrational modes in bulk MgB₂ boron layers induce phonon-mediated superconductivity. However, the effect of stretching vibrational phonon modes on transition temperature (T_c) still requires further investigations. Here, we use first-principles calculations combined with conventional BCS theory to explore the superconducting properties in a series of dynamically stable boron-based sandwich films that have not been realized experimentally. The sandwich films of XB₄ (where X = Li, Be, Zn, Ga) are predicted to exhibit good phonon-mediated superconductivity with high T_c values of 25.1 K, 28.7 K, 38.7 K, and 36.2 K, respectively. The origin of the superconducting states is mainly caused by the high metallicity and strong electron–phonon coupling (EPC), which can be attributed to the presence of intercalated atoms within the borophene layers. It is further demonstrated in the XB₄ compounds (where X = Li, Be, Zn, Ga) that the pronounced EPC is not solely attributable to the in-plane vibrations of B atoms, but it is also influenced significantly by the out-of-plane vibrations of B atoms. Sandwich (Li,Be,Zn,Ga)B₄ films may be a great choice for nanoscale superconductors as the electron–phonon coupling parameter becomes greater than unity, thereby providing a powerful approach for investigating these systems with high critical temperatures.