Tunneling spectroscopy of phosphorus impurity atom on Ge(111)-(2x1) surface. {Ab initio} study

TL;DR

This study uses ab initio modeling to analyze how phosphorus impurities affect the electronic surface states of Ge(111)-(2x1), revealing impurity-induced localized states and their visibility in STM experiments.

Contribution

It provides new insights into the surface electronic structure modifications caused by phosphorus impurities on Ge(111)-(2x1), including the identification of split states and their experimental observability.

Findings

Surface LDOS increases near dopant, forming split states within the band gap.

Impurities can produce energy levels below the Fermi energy depending on their local environment.

Impurities are visible in STM images and affect nearby dimer rows.

Abstract

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.