Electronic structure, spin-orbit interaction and electron-phonon coupling of triangular adatom lattices on semiconductor substrates

Abstract

A one-third monolayer of the heavy metals Sn and Pb deposited on semiconductor substrates can lead to a $\sqrt{3}\times\sqrt{3}$ surface reconstruction, constituting an exciting triangular lattice material platform. A long history of experiments identified charge-ordered and magnetic ground states. These discoveries were accompanied by a decades-long debate of whether electron correlations or other effects involving phonons are the driving force of the symmetry-broken states. The most recent discovery of superconductivity in boron-doped Sn/Si(111) with a $T_c$ between 5K and 9K led to a renewed excitement. Here we revisit the electronic and phononic properties of Sn and Pb adatom triangular lattices on Si(111) and SiC(0001). For all materials we compute relativistic bandstructures using DFT+$U$ where $U$ is only applied to the substrate atoms in order to adjust the band gap to match the experimental value; as a consequence, some of the resulting tight-binding parameters of the metallic surface band differ substantially compared to previous studies. Remarkably, for Pb/SiC(0001) we predict Rashba spin-orbit coupling as large as 45% of the nearest-neighbor hopping energy. In addition, we compute the phonon spectra and electron-phonon coupling constants for all materials, and for Pb/Si(111) even relativistically although the inclusion of spin-orbit coupling has surprisingly little effect on the electron-phonon coupling constant. We conclude that the resulting couplings are too weak to account for electron-phonon mediated superconductivity in any of these materials.