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,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 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 ofTcandλ. 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.
Keywords: Janus 2D hydrides; TiSH; ambient pressure; density functional theory (DFT); superconductors.
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