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Title: Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder

Abstract

Control of both the regularity of a material ensemble and nanoscale architecture provides unique opportunities to develop novel thermoelectric applications based on 2D materials. For instance, the authors explore the electronic and thermal properties of functionalized graphene nanoribbons (GNRs) in the single-sheet and helical architectures using multiscale simulations. The results suggest that appropriate functionalization enables precise tuning of the doping density in a planar donor/acceptor GNR ensemble without the need to introduce an explicit dopant, which is critical to the optimization of power factor. Moreover, the self-interaction between turns of a GNR may induce long-range disorder along the helical axis, which suppresses the thermal contribution from phonons with long wavelengths, leading to anomalous length independent phonon thermal transport in the quasi-1D system.

Authors:
 [1];  [1]
  1. Department of Materials Science and Engineering, Massachusetts Institute of Technology, 02139 Cambridge MA USA
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); ExxonMobil; National Science Foundation (NSF)
OSTI Identifier:
1349528
Alternate Identifier(s):
OSTI ID: 1349529; OSTI ID: 1543463
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Advanced Science
Additional Journal Information:
Journal Name: Advanced Science Journal Volume: 4 Journal Issue: 8; Journal ID: ISSN 2198-3844
Publisher:
Wiley
Country of Publication:
Germany
Language:
English
Subject:
36 MATERIALS SCIENCE; 2D‐material; density functional theory; graphene nanoribbons; helical architectures; thermoelectric

Citation Formats

Li, Huashan, and Grossman, Jeffrey C. Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder. Germany: N. p., 2017. Web. doi:10.1002/advs.201600467.
Li, Huashan, & Grossman, Jeffrey C. Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder. Germany. doi:10.1002/advs.201600467.
Li, Huashan, and Grossman, Jeffrey C. Fri . "Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder". Germany. doi:10.1002/advs.201600467.
@article{osti_1349528,
title = {Graphene Nanoribbon Based Thermoelectrics: Controllable Self- Doping and Long-Range Disorder},
author = {Li, Huashan and Grossman, Jeffrey C.},
abstractNote = {Control of both the regularity of a material ensemble and nanoscale architecture provides unique opportunities to develop novel thermoelectric applications based on 2D materials. For instance, the authors explore the electronic and thermal properties of functionalized graphene nanoribbons (GNRs) in the single-sheet and helical architectures using multiscale simulations. The results suggest that appropriate functionalization enables precise tuning of the doping density in a planar donor/acceptor GNR ensemble without the need to introduce an explicit dopant, which is critical to the optimization of power factor. Moreover, the self-interaction between turns of a GNR may induce long-range disorder along the helical axis, which suppresses the thermal contribution from phonons with long wavelengths, leading to anomalous length independent phonon thermal transport in the quasi-1D system.},
doi = {10.1002/advs.201600467},
journal = {Advanced Science},
number = 8,
volume = 4,
place = {Germany},
year = {2017},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/advs.201600467

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Cited by: 2 works
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