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Title: van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers

Abstract

The structure, thermodynamics, and band gaps in graphene/graphene, boron nitride/boron nitride, and graphene/boron nitride bilayers are determined using several different corrections to first-principles approaches to account for the dispersion interactions. While the density functional dispersion correction, van der Waals density functional, meta–generalized gradient approximation, and adiabatic fluctuation-dissipation theorem methods (ACFDT-RPA) all lead to qualitatively similar predictions, the best accuracy is obtained through the application of the computationally expensive ACFDT-RPA method. We present an accurate ACFDT-RPA-based method to determine bilayer structure, generalized stacking-fault energy (GSFE), and band gaps as a function of the relative translation states of the two layers. The GSFE data clearly identify all of the stable and metastable bilayer translations as well as the barriers between them. Furthermore, this is key for predicting the sliding, formation, and adhesion energies for homo- and hetero-bilayers, as well as for the determination of defects in such multilayer van der Waals systems. These, in turn, provide an accurate approach for determining and manipulating the spatial variation of electronic structure.

Authors:
 [1];  [1];  [1];  [2];  [1]
  1. Univ. of Pennsylvania, Philadelphia, PA (United States)
  2. Temple Univ., Philadelphia, PA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1371100
Alternate Identifier(s):
OSTI ID: 1224726
Grant/Contract Number:  
SC0012575
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 15; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Zhou, Songsong, Han, Jian, Dai, Shuyang, Sun, Jianwei, and Srolovitz, David J. van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.155438.
Zhou, Songsong, Han, Jian, Dai, Shuyang, Sun, Jianwei, & Srolovitz, David J. van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers. United States. https://doi.org/10.1103/PhysRevB.92.155438
Zhou, Songsong, Han, Jian, Dai, Shuyang, Sun, Jianwei, and Srolovitz, David J. Thu . "van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers". United States. https://doi.org/10.1103/PhysRevB.92.155438. https://www.osti.gov/servlets/purl/1371100.
@article{osti_1371100,
title = {van der Waals bilayer energetics: Generalized stacking-fault energy of graphene, boron nitride, and graphene/boron nitride bilayers},
author = {Zhou, Songsong and Han, Jian and Dai, Shuyang and Sun, Jianwei and Srolovitz, David J.},
abstractNote = {The structure, thermodynamics, and band gaps in graphene/graphene, boron nitride/boron nitride, and graphene/boron nitride bilayers are determined using several different corrections to first-principles approaches to account for the dispersion interactions. While the density functional dispersion correction, van der Waals density functional, meta–generalized gradient approximation, and adiabatic fluctuation-dissipation theorem methods (ACFDT-RPA) all lead to qualitatively similar predictions, the best accuracy is obtained through the application of the computationally expensive ACFDT-RPA method. We present an accurate ACFDT-RPA-based method to determine bilayer structure, generalized stacking-fault energy (GSFE), and band gaps as a function of the relative translation states of the two layers. The GSFE data clearly identify all of the stable and metastable bilayer translations as well as the barriers between them. Furthermore, this is key for predicting the sliding, formation, and adhesion energies for homo- and hetero-bilayers, as well as for the determination of defects in such multilayer van der Waals systems. These, in turn, provide an accurate approach for determining and manipulating the spatial variation of electronic structure.},
doi = {10.1103/PhysRevB.92.155438},
url = {https://www.osti.gov/biblio/1371100}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 15,
volume = 92,
place = {United States},
year = {2015},
month = {10}
}

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Cited by: 13 works
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    Relaxation and domain formation in incommensurate two-dimensional heterostructures
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    Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures
    journal, December 2018