First-principles modelling of scanning tunneling microscopy using non-equilibrium Green's functions

H.P. Lin, J.M.C. Rauba, Kristian Sommer Thygesen, Karsten Wedel Jacobsen, M.Y. Simmons, W.A. Hofer

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The investigation of electron transport processes in nano-scale architectures plays a crucial role in the development of surface chemistry and nano-technology. Experimentally, an important driving force within this research area has been the concurrent refinements of scanning tunneling microscopy (STM) techniques. The theoretical treatment of the STM operation has traditionally been based on the Bardeen and Tersoff-Hamann methods which take as input the single-particle wave functions and eigenvalues obtained from finite cluster or slabs models of the surface-tip interface. Here, we present a novel STM simulation scheme based on non-equilibrium Green's functions (NEGF) and Wannier functions which is both accurate and very efficient. The main novelty of the scheme compared to the Bardeen and Tersoff-Hamann approaches is that the coupling to the infinite (macroscopic) electrodes is taken into account. As an illustrating example we apply the NEGF-STM method to the Si(001)(2x1):H surface with sub-surface P doping and discuss the results in comparison to the Bardeen and Tersoff-Hamann methods.
Original languageEnglish
JournalFrontiers of Physics in China
Issue number4
Pages (from-to)369-379
Publication statusPublished - 2010


  • STM simulation
  • Wannier function
  • non-equilibrium Green's function


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