Impact of quantum fluctuations thermally renormalize lattice vibrations on superconducting state of transition metal functionalized two-dimensional hydrides monolayer.

Exploring superconducting materials stands as a pivotal pursuit in condensed matter physics, particularly, the investigation of superconductivity in two-dimensional metal hydrides is of paramount importance due to its intriguing nature. Our study focuses on elucidating the metallic state of van der Waals layered TM-H (TM = Ti, Zr, Hf) compounds, a key factor in predicting their superconducting (SC) characteristics. Leveraging an evolutionary algorithm rooted in density functional theory, we predicted the structures of hydrides, including Ti 2 H 2 , Ti 2 H 4 , Zr 2 H 2 , Zr 2 H 4 , Zr 2 H 5 , Hf 2 H 2 , Hf 2 H 4 , Hf 2 H 5 , and determined their energetically stable structures. Along with exploring the potential for SC, we conducted a comprehensive examination of relevant electronic properties. A significant aspect addressed was the influence of anharmonic phonon properties in determining the stochastic self-consistent harmonic approximation. These findings underscore the pivotal role of anharmonicity in determining the SC of two-dimensional metal hydrides. [Display omitted] • A variety of atomic configurations of hydrogen are unveiled in the discovery of novel two-dimensional monolayers featuring transition metals. • Enhancing T c relies significantly on the impact of quantum fluctuations and anharmonic corrections. • The SSCHA method renormalizes an analytical expression for lattice dynamics, ensuring stabilization at finite temperatures. • Hf 2 H 5 exhibits superconductivity with a notable T c of 10.3 K. [ABSTRACT FROM AUTHOR]