First-principles demonstration of superconductivity at 280 K in hydrogen sulfide with low phosphorus substitution

Recently, BCS superconductivity at 203 K has been observed in a highly compressed hydrogen sulfide. We use first-principles calculations to systematically examine the effects of partially substituting chalcogen atoms on the superconductivity of hydrogen chalcogenides under high pressures. We find detailed trends of how the critical temperature changes upon increasing the V-, VI- or VII-substitution rate. These trends highlight the key roles played by low atomic mass and metallized covalent bonds. In particular, a possible record high critical temperature of 280 K is predicted in stable H₃S_0.925P_0.075 with the I m 3 ¯m structure under 250 GPa.