Abstract
We examine the effects of the low-level substitution of S atoms by C and Si atoms on the superconductivity of H3S with the Im3¯m structure at megabar pressures. The hole doping can fine-tune the Fermi energy to reach the electronic density-of-states peak maximizing the electron-phonon coupling. This can boost the critical temperature from the original 203 K to 289 K and 283 K, respectively, for H3S0.962C0.038 at 260 GPa and H3S0.960Si0.040 at 230 GPa. The former may provide an explanation for the recent experimental observation of room-temperature superconductivity in a highly compressed C–S–H system [Nature 586, 373–377 (2020)]. Our work opens a new avenue for substantially raising the critical temperatures of hydrogen-rich materials.
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