Phonon mediated superconductivity in field-effect doped molybdenum dichalcogenides

Abstract Superconductivity occurs in electrochemically doped molybdenum dichalcogenides samples thicker than four layers. While the critical temperature (T _c ) strongly depends on the field effect geometry (single or double gate) and on the sample (MoS₂ or MoSe₂), T _c always saturates at high doping. The pairing mechanism and the complicated dependence of T _c on doping, samples and field-effect geometry are currently not understood. Previous theoretical works assumed homogeneous doping of a single layer and attributed the T _c saturation to a charge density wave instability, however the calculated values of the electron–phonon coupling in the harmonic approximation were one order of magnitude larger than the experimental estimates based on transport data. Here, by performing fully relativistic first principles calculations accounting for the sample thickness, the field-effect geometry and anharmonicity, we rule out the occurrence of charge density waves in the experimental doping range and demonstrate a suppression of one order of magnitude in the electron–phonon coupling, now in excellent agreement with transport data. By solving the anisotropic Migdal-Eliashberg equations, we explain the behavior of T _c in different systems and geometries. As our first principles calculations show an ever increasing T _c as a function of doping, we suggest that extrinsic mechanisms may be responsible for the experimentally observed saturating trend.