Superconductivity in monolayer Janus titanium-sulfur hydride (TiSH) at ambient pressure

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 (Novoselovet al2004Science306666-9; Mehtaet al2023Solid State Commun.375115347; Naiket al2023Comput. Theor. Chem.1228114278). In this work, we performed the density functional theory calculations to demonstrate that titanium sulfur hydride (TiSH) is dynamically stable and becomes phonon-mediated superconductor with the superconducting critical temperature,T_c= 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 functionα2F(ω)was well converged for dense grid ofq1 ×q2 ×q3 = 12 × 12 × 1 andnk1 ×nk2 ×nk3 = 140 × 140 × 1. The effect of smearing broadening was also considered for determining well converged value ofT_candλ. Figure5(b) shows that after smearing broadening of 0.02 Ry,λshows 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.