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Title: Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

Abstract

In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.

Authors:
 [1];  [2]; ;  [1]
  1. Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22399026
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 106; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0003-6951
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; COMPARATIVE EVALUATIONS; CORRECTIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ENERGY GAP; NANOTUBES; PEPTIDES; PHENYLALANINE; SYMMETRY; TRYPTOPHAN

Citation Formats

Akdim, Brahim, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil, General Dynamics Information Technology, Inc., 500 Springfield Pike, Dayton, Ohio 454331, Pachter, Ruth, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil, and Naik, Rajesh R. Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations. United States: N. p., 2015. Web. doi:10.1063/1.4921012.
Akdim, Brahim, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil, General Dynamics Information Technology, Inc., 500 Springfield Pike, Dayton, Ohio 454331, Pachter, Ruth, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil, & Naik, Rajesh R. Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations. United States. doi:10.1063/1.4921012.
Akdim, Brahim, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil, General Dynamics Information Technology, Inc., 500 Springfield Pike, Dayton, Ohio 454331, Pachter, Ruth, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil, and Naik, Rajesh R. Mon . "Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations". United States. doi:10.1063/1.4921012.
@article{osti_22399026,
title = {Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations},
author = {Akdim, Brahim, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil and General Dynamics Information Technology, Inc., 500 Springfield Pike, Dayton, Ohio 454331 and Pachter, Ruth, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil and Naik, Rajesh R.},
abstractNote = {In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.},
doi = {10.1063/1.4921012},
journal = {Applied Physics Letters},
issn = {0003-6951},
number = 18,
volume = 106,
place = {United States},
year = {2015},
month = {5}
}