Superconductivity in monolayer Janus Titanium-sulfurhydride (TiSH) at ambient pressure

Abstract Janus two dimensional (2D) materials are new and novel materials. As they break out-of-plane symmetry, they possess several fascinating properties which can be applied in catalytic reactions and opto-electronics. Recent synthesis of MoSH and the prediction of phonon-mediated superconductivity have opened a new way to investigate the properties of hydrogenated Janus materials [1-3]. In this work, we performed the density functional theory (DFT) calculations to demonstrate that titanium sulfur hydride (TiSH) is dynamically stable and becomes phonon-mediated superconductor with the superconducting critical temperature, Tc = 9.24 K with the corresponding value of electron-phonon coupling constant, λ = 0.71, in the weak interaction limits, under ambient conditions. Eliashberg spectral function α^2 F(ω) was well converged for dense grid of q1×q2×q3 = 12×12×1 and nk1×nk2×nk3 = 140×140×1. The effect of smearing broadening was also considered for determining well converged value of Tc and λ. Fig. 5 (b) shows that after smearing broadening of 0.02 Ry, λ shows convergent values, and subsequent changes are as low as less that 5% of the peak value. Overall, our findings predicted a new member in the 2D Janus hydride family with possible applications in 2D nanomaterials and superconducting devices applications.