Electronic properties of bismuth nanostructures

The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes the crystal structure, we show how bands density states are affected. In context much discussed semimetal-to-semiconductor transition band topology bulk material, consider effects confinement in whole Brillouin zone go beyond standard functional theory by including many-body interactions via G$_0$W$_0$ approximation. conductivity unterminated calculated Boltzmann transport equation using simple constant relaxation time approximation compared to experimental observations that have suggested a two-channel model.