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Title: Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction

Abstract

We present a combined experimental and theoretical study of photoinduced current in molecular junctions consisting of monolayers of nitroazobenzene oligomers chemisorbed on carbon surfaces and illuminated by ultraviolet-visible light through a transparent electrode. Experimentally observed dependence of the photocurrent on light frequency, temperature, and monolayer thickness is analyzed within first-principles simulations employing the Hubbard nonequilibrium Green’s function diagrammatic technique. We reproduce qualitatively correct behavior and discuss mechanisms leading to the characteristic behavior of dark and photoinduced currents in response to changes in bias, frequency of radiation, temperature, and thickness of molecular layer.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
  2. Univ. of Alberta, Edmonton, AB (Canada). Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of California, San Diego, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1507149
Grant/Contract Number:  
SC0018201
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 10; Journal Issue: 7; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; nitroazobenzene molecular junction; photoinduced current; Hubbard nonequilibrium Green's functions

Citation Formats

Miwa, Kuniyuki, Najarian, Amin Morteza, McCreery, Richard L., and Galperin, Michael. Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction. United States: N. p., 2019. Web. doi:10.1021/acs.jpclett.9b00270.
Miwa, Kuniyuki, Najarian, Amin Morteza, McCreery, Richard L., & Galperin, Michael. Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction. United States. doi:10.1021/acs.jpclett.9b00270.
Miwa, Kuniyuki, Najarian, Amin Morteza, McCreery, Richard L., and Galperin, Michael. Mon . "Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction". United States. doi:10.1021/acs.jpclett.9b00270.
@article{osti_1507149,
title = {Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction},
author = {Miwa, Kuniyuki and Najarian, Amin Morteza and McCreery, Richard L. and Galperin, Michael},
abstractNote = {We present a combined experimental and theoretical study of photoinduced current in molecular junctions consisting of monolayers of nitroazobenzene oligomers chemisorbed on carbon surfaces and illuminated by ultraviolet-visible light through a transparent electrode. Experimentally observed dependence of the photocurrent on light frequency, temperature, and monolayer thickness is analyzed within first-principles simulations employing the Hubbard nonequilibrium Green’s function diagrammatic technique. We reproduce qualitatively correct behavior and discuss mechanisms leading to the characteristic behavior of dark and photoinduced currents in response to changes in bias, frequency of radiation, temperature, and thickness of molecular layer.},
doi = {10.1021/acs.jpclett.9b00270},
journal = {Journal of Physical Chemistry Letters},
number = 7,
volume = 10,
place = {United States},
year = {2019},
month = {3}
}

Journal Article:
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This content will become publicly available on March 18, 2020
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