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O: Fachverband Oberflächenphysik
O 47: New methods: Theory
O 47.1: Vortrag
Dienstag, 10. März 2026, 14:30–14:45, HSZ/0201
Energy-resolved tip-orbital fingerprint in scanning tunneling spectroscopy based on the revised Chen's derivative rule — Ivan Abilio1,2 and •Krisztián Palotás1 — 1HUN-REN Wigner Research Center for Physics, Budapest, Hungary — 2Budapest University of Technology and Economics, Budapest, Hungary
The revised Chen's derivative rule for electron tunneling [1] is implemented to enable computationally efficient first-principles-based calculations of the differential conductance dI/dV for scanning tunneling spectroscopy simulations [2]. By taking pristine and boron- or nitrogen-doped graphene sheets as sample surfaces, the reliability of our implementation is demonstrated by comparing its results to those obtained by the Tersoff-Hamann and Bardeen's electron tunneling models. It is highlighted that the energy-resolved direct and interference contributions to dI/dV arising from the tip's electron orbitals result in a fingerprint of the particular combined surface-tip system. The significant difference between the electron acceptor boron and donor nitrogen dopants in graphene is reflected in their dI/dV fingerprints. The presented theoretical method allows for an unprecedented physical understanding of the electron tunneling process in terms of tip-orbital-resolved energy-dependent dI/dV maps that is anticipated to be extremely useful for investigating the local electronic properties of novel material surfaces in the future. References: [1] Phys. Rev. B 91, 165406 (2015). [2] Phys. Rev. B 111, 245425 (2025).
Keywords: scanning tunneling microscopy; scanning tunneling spectroscopy; Chen's derivative rule; graphene; boron and nitrogen doping