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Title: Alternative Stacking Sequences in Hexagonal Boron Nitride

Abstract

The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have comparable cohesive energy, leading to alternative stable crystal structures. Here we theoretically and experimentally explore different stacking sequences in the van der Waals bonded material hexagonal boron nitride (h-BN). We examine the total energy, electronic bandgap, and dielectric response tensor for five distinct high symmetry stacking sequences for both bulk and bilayer forms of h-BN. Two sequences, the generally assumed AA' sequence and the relatively unknown (for h-BN) AB (Bernal) sequence, are predicted to have comparably low energy. Lastly, we present a scalable modified chemical vapor deposition method that produces large flakes of virtually pure AB stacked h-BN; this new material complements the generally available AA' stacked h-BN.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [2];  [1];  [1];  [1];  [3];  [3];  [2];  [1]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Kavli Energy NanoScience Inst.
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1542339
Grant/Contract Number:  
AC02-05CH11231; DMR-1206512; 1542741; DMR 1508412
Resource Type:
Accepted Manuscript
Journal Name:
2D Materials
Additional Journal Information:
Journal Volume: 6; Journal Issue: 2; Journal ID: ISSN 2053-1583
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Gilbert, S. Matt, Pham, Thang, Dogan, Mehmet, Oh, Sehoon, Shevitski, Brian, Schumm, Gabe, Liu, Stanley, Ercius, Peter, Aloni, Shaul, Cohen, Marvin L., and Zettl, Alex. Alternative Stacking Sequences in Hexagonal Boron Nitride. United States: N. p., 2019. Web. doi:10.1088/2053-1583/ab0e24.
Gilbert, S. Matt, Pham, Thang, Dogan, Mehmet, Oh, Sehoon, Shevitski, Brian, Schumm, Gabe, Liu, Stanley, Ercius, Peter, Aloni, Shaul, Cohen, Marvin L., & Zettl, Alex. Alternative Stacking Sequences in Hexagonal Boron Nitride. United States. doi:10.1088/2053-1583/ab0e24.
Gilbert, S. Matt, Pham, Thang, Dogan, Mehmet, Oh, Sehoon, Shevitski, Brian, Schumm, Gabe, Liu, Stanley, Ercius, Peter, Aloni, Shaul, Cohen, Marvin L., and Zettl, Alex. Thu . "Alternative Stacking Sequences in Hexagonal Boron Nitride". United States. doi:10.1088/2053-1583/ab0e24.
@article{osti_1542339,
title = {Alternative Stacking Sequences in Hexagonal Boron Nitride},
author = {Gilbert, S. Matt and Pham, Thang and Dogan, Mehmet and Oh, Sehoon and Shevitski, Brian and Schumm, Gabe and Liu, Stanley and Ercius, Peter and Aloni, Shaul and Cohen, Marvin L. and Zettl, Alex},
abstractNote = {The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have comparable cohesive energy, leading to alternative stable crystal structures. Here we theoretically and experimentally explore different stacking sequences in the van der Waals bonded material hexagonal boron nitride (h-BN). We examine the total energy, electronic bandgap, and dielectric response tensor for five distinct high symmetry stacking sequences for both bulk and bilayer forms of h-BN. Two sequences, the generally assumed AA' sequence and the relatively unknown (for h-BN) AB (Bernal) sequence, are predicted to have comparably low energy. Lastly, we present a scalable modified chemical vapor deposition method that produces large flakes of virtually pure AB stacked h-BN; this new material complements the generally available AA' stacked h-BN.},
doi = {10.1088/2053-1583/ab0e24},
journal = {2D Materials},
number = 2,
volume = 6,
place = {United States},
year = {2019},
month = {3}
}

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This content will become publicly available on March 28, 2020
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