Electron–Phonon Superconductivity in Boron‐Based Chalcogenide (X= S, Se) Monolayers

Abstract

Electron–phonon mediated superconductivity is deeply investigated in two boron based monolayer materials, namely, B3S$B_{3}S$, a metal exhibiting the ability to superconduct, and a new metal, B3Se$B_{3}Se$, presenting perfect kinetic stability. Calculations based on density functional perturbation theory combined with the maximally localized Wannier function also reveal that both materials exhibit anisotropic planar hexagonal structure like graphene. The key parameters involved in the superconductor behavior are all calculated. The electronic density in the Fermi surface is given to provide the environment for enhanced electron–phonon coupling. The longitudinal and transverse vibration modes of optical phonons mainly contribute to the electron–phonon coupling strength. Furthermore, the binding energy between the bosonic Cooper pair superfluid is quantified and determined. The critical temperature for the two materials is 20 and 10.5 K, respectively. The results obtained show the potential use of such materials for superconducting applications.

Structural, mechanical and optoelectronic properties of B6X (X = Se, S) chalcogenides under hydrostatic pressure

“…Most of the studies focused on transition metals or rare-Earth chalcogenides have received attention because of their potential applications in renewable energy technology, solar energy conversion, nonlinear optics, spintronics and semiconductor detectors [20,21]. By contrast, there are fewer reports related to boron chalcogenides; these materials with the general form B x M x (with x = 1, 2, 3 and M = S, Se) are suggested to have promising physical properties like superconductivity, thermoelectric efficiency, high storage capacity, anode functionality in lithium-ion batteries or photocatalyst [22,23].…”