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Title: Multicontrol Over Graphene–Molecule Hetereojunctions

Abstract

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.

Authors:
ORCiD logo [1];  [2];  [1]
  1. Quantum Theory Project and Department of Physics, University of Florida, Gainesville, Florida 32611, United States
  2. Department of Physics, University of Florida, Gainesville, Florida 32611, United States
Publication Date:
Research Org.:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1390665
Alternate Identifier(s):
OSTI ID: 1417744
Grant/Contract Number:  
FG02-02ER45995
Resource Type:
Published Article
Journal Name:
ACS Omega
Additional Journal Information:
Journal Name: ACS Omega Journal Volume: 2 Journal Issue: 9; Journal ID: ISSN 2470-1343
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Wang, Yun-Peng, Fry, James N., and Cheng, Hai-Ping. Multicontrol Over Graphene–Molecule Hetereojunctions. United States: N. p., 2017. Web. doi:10.1021/acsomega.7b00856.
Wang, Yun-Peng, Fry, James N., & Cheng, Hai-Ping. Multicontrol Over Graphene–Molecule Hetereojunctions. United States. doi:10.1021/acsomega.7b00856.
Wang, Yun-Peng, Fry, James N., and Cheng, Hai-Ping. Thu . "Multicontrol Over Graphene–Molecule Hetereojunctions". United States. doi:10.1021/acsomega.7b00856.
@article{osti_1390665,
title = {Multicontrol Over Graphene–Molecule Hetereojunctions},
author = {Wang, Yun-Peng and Fry, James N. and Cheng, Hai-Ping},
abstractNote = {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.},
doi = {10.1021/acsomega.7b00856},
journal = {ACS Omega},
number = 9,
volume = 2,
place = {United States},
year = {2017},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acsomega.7b00856

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