Prediction of strain-induced phonon-mediated superconductivity in monolayer YS

The search for two-dimensional superconductors has attracted increasing interest because of their potential applications in constructing nanoscale superconducting devices. Through swarm-intelligence based CALYPSO method and the first-principles calculations, we have identified a monolayer structure for yttrium sulfide (t-YS), which is energetically and dynamically stable. The application of biaxial strain turns t-YS to a Bardeen–Cooper–Schrieffer superconductor, which mainly originates from the softening of in-plane modes of Y atoms. The superconducting critical temperature increases monotonously with strain, which reaches 6 K at a maximum strain of 10%. Calculations show that doping at 0.3 holes per unit cell based on a strain of 10% could further enhance the superconductivity to 7.3 K. Simulations have helped to propose a candidate substrate with ∼8.3% lattice mismatch to obtain superconductive t-YS experimentally. The findings will enrich two-dimensional superconductors and stimulate immediate experimental interest.