Structural screening of phosphorus sulfur ternary hydride PSH6 with a high-temperature superconductivity at 130 GPa

In our study, we constructed a series of inorganic nonmetallic ternary hydrides PSH6 by first-principles structural screening under pressure of 200 GPa. The structural stability under lower pressure are examined. Focusing on the structural stability, electronic and phonon properties, as well as the possible superconducting properties within the framework of Bardeen-Cooper-Schrieffer (BCS) theory, we show that PSH6 with space group Pm3 over bar m\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$Pm\bar 3m$$\end{document} possesses a superconducting transition temperature of 146 K at 130 GPa. In the pressure range of 100-200 GPa, our work suggests that the ternary phosphorus-sulfur-hydrogen would act as a promising compositional and elemental space for achieving high-temperature superconductivity.