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Peer-reviewedCC BY 4.0Molecules

Insights into the Structural-Transport Property Relationship of the Size-Dependent Organic Molecules on Metal Surfaces

  • Guirong Su1,2
  • Yong Fan3
  • Shuguang Zhang1,2
  • Yonghao Zhao1,2
  1. 1Jiangsu Provincial Engineering Research Center for Structure-Function Integrated Metallic Materials for Harsh Environments, School of Materials Science and Engineering, Hohai University, Changzhou 213200, China
  2. 2Innovation Center for Critical Materials in Hydraulic Infrastructure Safety and Water Environment Restoration, School of Materials Science and Engineering, Hohai University, Changzhou 213200, China
  3. 3School of Intelligent Agricultural Equipment Engineering, Shandong University of Technology, Zibo 255000, China
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Abstract

Organic semiconductors are pivotal for emerging flexible displays, large-area electronics, and low-cost photovoltaics, where device performance crucially hinges on energy-level alignment at metal/organic interfaces. However, the vast molecular and substrate design space hinders the development of predictive interface design rules. Here, we systematically investigate the adsorption and charge transport of size-dependent aromatic molecules across six transition metal surfaces with density functional theory (DFT) calculations. The interfacial interactions govern two distinct regimes: physisorption and chemisorption. Expanding molecular size drives a transition toward strong chemisorption, enhancing electronic coupling and charge transfer, which intensifies Fermi-level pinning and lowers the slope of Schottky barrier heights versus metal work functions. Moreover, using non-equilibrium Green’s function (NEGF) simulations, we formulate the interfacial descriptor, T, that integrates both the Schottky barrier height and tunneling barrier width. Remarkably, this descriptor correlates exponentially with device output current, achieving >90% predictive accuracy and significantly outperforming conventional Schottky models. This relationship remains robust upon heteroatom incorporation, demonstrating broad universality across diverse molecular electronic architectures.

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Cite

BibTeXRIS
BibTeX
@article{su2026insights,
  title = {{Insights into the Structural-Transport Property Relationship of the Size-Dependent Organic Molecules on Metal Surfaces}},
  author = {Guirong Su and Yong Fan and Shuguang Zhang and Yonghao Zhao},
  journal = {Molecules},
  year = {2026},
  month = oct,
  doi = {10.3390/molecules31213848},
  url = {https://www.mdpi.com/1420-3049/31/21/3848},
  note = {CC BY 4.0},
}
RIS
TY  - JOUR
TI  - Insights into the Structural-Transport Property Relationship of the Size-Dependent Organic Molecules on Metal Surfaces
AU  - Guirong Su
AU  - Yong Fan
AU  - Shuguang Zhang
AU  - Yonghao Zhao
PY  - 2026
DA  - 2026/10/25
JO  - Molecules
DO  - 10.3390/molecules31213848
UR  - https://www.mdpi.com/1420-3049/31/21/3848
AB  - Organic semiconductors are pivotal for emerging flexible displays, large-area electronics, and low-cost photovoltaics, where device performance crucially hinges on energy-level alignment at metal/organic interfaces. However, the vast molecular and substrate design space hinders the development of predictive interface design rules. Here, we systematically investigate the adsorption and charge transport of size-dependent aromatic molecules across six transition metal surfaces with density functional theory (DFT) calculations. The interfacial interactions govern two distinct regimes: physisorption and chemisorption. Expanding molecular size drives a transition toward strong chemisorption, enhancing electronic coupling and charge transfer, which intensifies Fermi-level pinning and lowers the slope of Schottky barrier heights versus metal work functions. Moreover, using non-equilibrium Green’s function (NEGF) simulations, we formulate the interfacial descriptor, T, that integrates both the Schottky barrier height and tunneling barrier width. Remarkably, this descriptor correlates exponentially with device output current, achieving >90% predictive accuracy and significantly outperforming conventional Schottky models. This relationship remains robust upon heteroatom incorporation, demonstrating broad universality across diverse molecular electronic architectures.
SN  - 1420-3049
ER  -