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The recent reports on 203 K superconductivity in compressed hydrogen sulfide,H$_3$S, has attracted great interest in sulfur-hydrogen system under highpressure. Here, we investigated the superconductivity of P-doped and Cl-dopedH$_3$S using the first-principles calculations based on the supercell method,which gives more reliable results on the superconductivity in doped systemsthan the calculations based on the virtual crystal approximation reportedearlier. The superconducting critical temperature is increased from 189 to 212K at 200 GPa in a cubic $Im\bar{3}m$ phase by the 6.25 % P doping, whereas itis decreased to 161 K by the 6.25 % Cl doping. Although the Cl doping weakensthe superconductivity, it causes the $Im\bar{3}m$ phase to be stabilized in alower pressure region than that in the non-doped H$_3$S.

First-principles study on superconductivity of P- and Cl-doped H$_3$S