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Title: Multicontrol Over Graphene–Molecule Hetereojunctions

The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of field effects for both trans and cis configurations. Lastly, we find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transport properties of gate junctions, shedding new light on interfacial processes.
ORCiD logo [1] ;  [2] ;  [1]
  1. Univ. of Florida, Gainesville, FL (United States). Quantum Theory Project and Dept. of Physics
  2. Univ. of Florida, Gainesville, FL (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
Published Article
Journal Name:
ACS Omega
Additional Journal Information:
Journal Volume: 2; Journal Issue: 9; Journal ID: ISSN 2470-1343
American Chemical Society (ACS)
Research Org:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electric transport processes and properties; Electronic structure; Energy level; Hybrid organic-inorganic materials; Photochemical reaction; Potential energy; Semiconductors; Solid state electrochemistry; Theory
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1417744