The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes of the crystal structure, we show how the bands and density of states are affected. In the context of the much-discussed semimetal-to-semiconductor transition and the band topology of the bulk material, we consider the effects of confinement in the whole Brillouin zone and go beyond standard density functional theory by including many-body interactions via the approximation. The conductivity of unterminated films is calculated via the Boltzmann transport equation using the simple constant relaxation-time approximation and compared to experimental observations that have suggested a two-channel model.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics