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Title: Phonovoltaic. III. Electron-phonon coupling and figure of merit of graphene:BN

Abstract

The phonovoltaic cell harvests optical phonons like a photovoltaic harvests photons, that is, a nonequilibrium (hot) population of optical phonons (at temperature Tp,O) more energetic than the band gap produces electron-hole pairs in a p-n junction, which separates these pairs to produce power. A phonovoltaic material requires an optical phonon mode more energetic than its band gap and much more energetic than the thermal energy (Ep,O > Ee,g  kBT ), which relaxes by generating electrons and power (at rate γ˙e-p) rather than acoustic phonons and heat (at rate γ˙p-p). Graphene (h-C) is the most promising material candidate: when its band gap is tuned to its optical phonon energy without greatly reducing the electron-phonon (e-p) coupling, it reaches a substantial figure of merit [ZpV = Ee,g γ˙e-p/Ep,O(γ˙e-p + γ˙p-p) ≈ 0.8]. A simple tight-binding (TB) model presented here predicts that lifting the sublattice symmetry of graphene in order to open a band gap proscribes the e-p interaction at the band edge, such that γ˙e-p → 0 as Ee,g → Ep,O. However, ab initio (DFT-LDA) simulations of layered h-C/BN and substitutional h-C:BN show that the e-p coupling remains substantial in these asymmetric crystals. Indeed, h-C:BN achieves a high figure of meritmore » (ZpV ≈ 0.6). At 300 K and for a Carnot limit of 0.5 (Tp,O = 600 K), a h-C:BN phonovoltaic can reach an efficiency of ηpV ≈ 0.2, double the thermoelectric efficiency (ZT ≈ 1) under similar conditions.« less

Authors:
 [1];  [1]
  1. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Mechanical Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544415
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 24; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Melnick, Corey, and Kaviany, Massoud. Phonovoltaic. III. Electron-phonon coupling and figure of merit of graphene:BN. United States: N. p., 2016. Web. doi:10.1103/PhysRevB.94.245412.
Melnick, Corey, & Kaviany, Massoud. Phonovoltaic. III. Electron-phonon coupling and figure of merit of graphene:BN. United States. doi:10.1103/PhysRevB.94.245412.
Melnick, Corey, and Kaviany, Massoud. Thu . "Phonovoltaic. III. Electron-phonon coupling and figure of merit of graphene:BN". United States. doi:10.1103/PhysRevB.94.245412.
@article{osti_1544415,
title = {Phonovoltaic. III. Electron-phonon coupling and figure of merit of graphene:BN},
author = {Melnick, Corey and Kaviany, Massoud},
abstractNote = {The phonovoltaic cell harvests optical phonons like a photovoltaic harvests photons, that is, a nonequilibrium (hot) population of optical phonons (at temperature Tp,O) more energetic than the band gap produces electron-hole pairs in a p-n junction, which separates these pairs to produce power. A phonovoltaic material requires an optical phonon mode more energetic than its band gap and much more energetic than the thermal energy (Ep,O > Ee,g  kBT ), which relaxes by generating electrons and power (at rate γ˙e-p) rather than acoustic phonons and heat (at rate γ˙p-p). Graphene (h-C) is the most promising material candidate: when its band gap is tuned to its optical phonon energy without greatly reducing the electron-phonon (e-p) coupling, it reaches a substantial figure of merit [ZpV = Ee,g γ˙e-p/Ep,O(γ˙e-p + γ˙p-p) ≈ 0.8]. A simple tight-binding (TB) model presented here predicts that lifting the sublattice symmetry of graphene in order to open a band gap proscribes the e-p interaction at the band edge, such that γ˙e-p → 0 as Ee,g → Ep,O. However, ab initio (DFT-LDA) simulations of layered h-C/BN and substitutional h-C:BN show that the e-p coupling remains substantial in these asymmetric crystals. Indeed, h-C:BN achieves a high figure of merit (ZpV ≈ 0.6). At 300 K and for a Carnot limit of 0.5 (Tp,O = 600 K), a h-C:BN phonovoltaic can reach an efficiency of ηpV ≈ 0.2, double the thermoelectric efficiency (ZT ≈ 1) under similar conditions.},
doi = {10.1103/PhysRevB.94.245412},
journal = {Physical Review B},
issn = {2469-9950},
number = 24,
volume = 94,
place = {United States},
year = {2016},
month = {12}
}

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