Charge transfer and electron-phonon coupling in monolayer FeSe on Nb doped SrTiO$_3$

Abstract

Monolayer films of FeSe grown on SrTiO$_3$ substrates are electron doped relative to bulk and exhibit a significantly higher superconducting transition temperatures. We present density functional calculations and a modified Schottky model incorporating the strong paraelectricity of SrTiO$_3$ which demonstrate that the doping may be due to charge transfer from SrTiO$_3$ impurity bands driven by work function mismatch. Physically relevant levels of Nb doping are shown to lead to doping of the FeSe compatible with observation. The coupling of electrons in FeSe to polar phonons in the depletion regime of the SrTiO$_3$ is calculated. A $\lambda\sim 0.4$ is found; the coupling to long-wavelength phonons is found to be dominant.