Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self‐Assembled Monolayers
Abstract
Adsorbing strong electron donors or acceptors on semiconducting surfaces induces band bending, whose extent and magnitude are strongly dependent on the doping concentration of the semiconductor. This study applies hybrid density‐functional theory calculations together with the recently developed charge reservoir electrostatic sheet technique to account for charge transfer from the bulk of the semiconductor to the interface. This study further investigates the impact of surface‐functionalization with specifically tailored self‐assembled monolayers (SAMs). For the example of three chemically‐similar SAMs, that all bond to the ZnO surface via pyridine docking groups, it is shown that the SAMs introduce shallow or deep donor levels that pin the band bending at the position of the SAM's highest occupied molecular orbital. In this way, the magnitude of the induced band bending can be controlled by the type of SAM, to a point where the doping‐concentration dependence is completely eliminated.
- Authors:
-
- Graz University of Technology Institute of Solid State Physics NAWI Graz, Petersgasse 16/II 8010 Graz Austria, Fritz Haber Institute of the Max Planck Society Faradayweg 4‐6 14195 Berlin Germany
- Fritz Haber Institute of the Max Planck Society Faradayweg 4‐6 14195 Berlin Germany, COMP/Department of Applied Physics Aalto University P.O. Box 11100 Aalto FI‐00076 Finland
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1400816
- Grant/Contract Number:
- DE‐AC02‐06CH11357
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Advanced Electronic Materials
- Additional Journal Information:
- Journal Name: Advanced Electronic Materials Journal Volume: 3 Journal Issue: 6; Journal ID: ISSN 2199-160X
- Publisher:
- Wiley Blackwell (John Wiley & Sons)
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Hofmann, Oliver T., and Rinke, Patrick. Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self‐Assembled Monolayers. United States: N. p., 2017.
Web. doi:10.1002/aelm.201600373.
Hofmann, Oliver T., & Rinke, Patrick. Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self‐Assembled Monolayers. United States. https://doi.org/10.1002/aelm.201600373
Hofmann, Oliver T., and Rinke, Patrick. Wed .
"Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self‐Assembled Monolayers". United States. https://doi.org/10.1002/aelm.201600373.
@article{osti_1400816,
title = {Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self‐Assembled Monolayers},
author = {Hofmann, Oliver T. and Rinke, Patrick},
abstractNote = {Adsorbing strong electron donors or acceptors on semiconducting surfaces induces band bending, whose extent and magnitude are strongly dependent on the doping concentration of the semiconductor. This study applies hybrid density‐functional theory calculations together with the recently developed charge reservoir electrostatic sheet technique to account for charge transfer from the bulk of the semiconductor to the interface. This study further investigates the impact of surface‐functionalization with specifically tailored self‐assembled monolayers (SAMs). For the example of three chemically‐similar SAMs, that all bond to the ZnO surface via pyridine docking groups, it is shown that the SAMs introduce shallow or deep donor levels that pin the band bending at the position of the SAM's highest occupied molecular orbital. In this way, the magnitude of the induced band bending can be controlled by the type of SAM, to a point where the doping‐concentration dependence is completely eliminated.},
doi = {10.1002/aelm.201600373},
journal = {Advanced Electronic Materials},
number = 6,
volume = 3,
place = {United States},
year = {Wed Jan 25 00:00:00 EST 2017},
month = {Wed Jan 25 00:00:00 EST 2017}
}
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