1302.0603 (S. V. Savinov et al.)

{\it Ab initio} study of surface electronic structure around phosphorus
donor impurity on Ge(111)-(2x1) surface    [PDF]

S. V. Savinov, A. I. Oreshkin, S. I. Oreshkin

We have performed the numerical modeling of Ge(111)-(2x1) surface electronic properties in vicinity of P donor impurity atom located near the surface. We have found a notable increase of surface $LDOS$ around surface dopant near the bottom of empty surface states band $\pi^*$, which we called split state due to its limited spatial extent and energetic position inside the band gap. We show, that despite of well established bulk donor impurity energy level position at the very bottom of conduction band, surface donor impurity on Ge(111)-(2x1) surface might produce energy level below Fermi energy, depending on impurity atom local environment. It was demonstrated, that impurity, located in subsurface atomic layers, is visible in STM experiment on Ge(111)-(2x1) surface. The quasi-1D character of impurity image, observed in STM experiments, is confirmed by our computer simulations with a note that a few $\pi$-bonded dimer rows may be affected by the presence of impurity atom.

View original: http://arxiv.org/abs/1302.0603