Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2504.11303 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866911026964856832 |
|---|---|
| author | Abilio, Ivan Palotás, Krisztián |
| author_facet | Abilio, Ivan Palotás, Krisztián |
| contents | The revised Chen's derivative rule for electron tunneling is implemented to enable computationally efficient first-principles-based calculations of the differential conductance dI/dV for scanning tunneling spectroscopy (STS) simulations. The probing tip is included through a single tip apex atom, and its electronic structure can be modeled as a linear combination of electron orbitals of various symmetries, or can be directly transferred from first-principles electronic structure calculations. 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_11303 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Energy-resolved tip-orbital fingerprint in scanning tunneling spectroscopy based on the revised Chen's derivative rule Abilio, Ivan Palotás, Krisztián Materials Science The revised Chen's derivative rule for electron tunneling is implemented to enable computationally efficient first-principles-based calculations of the differential conductance dI/dV for scanning tunneling spectroscopy (STS) simulations. The probing tip is included through a single tip apex atom, and its electronic structure can be modeled as a linear combination of electron orbitals of various symmetries, or can be directly transferred from first-principles electronic structure calculations. 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. |
| title | Energy-resolved tip-orbital fingerprint in scanning tunneling spectroscopy based on the revised Chen's derivative rule |
| topic | Materials Science |
| url | https://arxiv.org/abs/2504.11303 |