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Title: Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

Abstract

We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. Finally, we expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weaklymore » bonded systems.« less

Authors:
 [1]; ORCiD logo [2];  [1];  [1];  [3]; ORCiD logo [4];  [5]
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  1. Adnan Menderes Univ., Aydın (Turkey). Dept. of Physics
  2. Univ. of Puerto Rico at Cayey, Cayey (Puerto Rico). Dept. of Chemistry,
  3. Adnan Menderes Univ., Aydın (Turkey). Dept. of Electrical and Electronic Engineering, and Nanotechnology Application and Research Center
  4. Adnan Menderes Univ., Aydın (Turkey). Dept. of Physics, and Nanotechnology Application and Research Center
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1488715
Alternate Identifier(s):
OSTI ID: 1440797
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 21; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Kadioglu, Yelda, Santana, Juan A., Özaydin, H. Duygu, Ersan, Fatih, Aktürk, O. Üzengi, Aktürk, Ethem, and Reboredo, Fernando A. Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene. United States: N. p., 2018. Web. doi:10.1063/1.5026120.
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Kadioglu, Yelda, Santana, Juan A., Özaydin, H. Duygu, Ersan, Fatih, Aktürk, O. Üzengi, Aktürk, Ethem, & Reboredo, Fernando A. Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene. United States. https://doi.org/10.1063/1.5026120
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Kadioglu, Yelda, Santana, Juan A., Özaydin, H. Duygu, Ersan, Fatih, Aktürk, O. Üzengi, Aktürk, Ethem, and Reboredo, Fernando A. Thu . "Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene". United States. https://doi.org/10.1063/1.5026120. https://www.osti.gov/servlets/purl/1488715.
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@article{osti_1488715,
title = {Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene},
author = {Kadioglu, Yelda and Santana, Juan A. and Özaydin, H. Duygu and Ersan, Fatih and Aktürk, O. Üzengi and Aktürk, Ethem and Reboredo, Fernando A.},
abstractNote = {We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive energies of 2.826(2) eV/atom for monolayer b-As and 2.792(3) eV/atom for w-As. In the case of bilayer As, DMC and DFT predict that AA-stacking is the more stable form of b-As, while AB is the most stable form of w-As. The DMC layer-layer binding energies for b-As-AA and w-As-AB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for b-As-AA and 3.145(1) Å for w-As-AB. A comparison of DMC and DFT results shows that the van der Waals density functional method yields energetic properties of arsenene close to DMC, while the DFT + D3 method closely reproduced the geometric properties from DMC. The electronic properties of monolayer and bilayer arsenene were explored with various DFT methods. The bandgap values vary significantly with the DFT method, but the results are generally qualitatively consistent. Finally, we expect the present work to be useful for future experiments attempting to prepare multilayer arsenene and for further development of DFT methods for weakly bonded systems.},
doi = {10.1063/1.5026120},
journal = {Journal of Chemical Physics},
number = 21,
volume = 148,
place = {United States},
year = {Thu Jun 07 00:00:00 EDT 2018},
month = {Thu Jun 07 00:00:00 EDT 2018}
}
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https://doi.org/10.1063/1.5026120
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Cited by: 21 works
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Figures / Tables:

FIG. 1 FIG. 1: The atomic structures of two monolayer arsenene structures: top and side views of buckled honeycomb structure $b$-As with its 2D hexagonal lattice (left side). Washboard structure $w$-As with 2D rectangular lattice is shown at the right side. All the structural parameters; lattice constants $a$, $b$, buckling parameters $∆z$;more » and relevant bond angles and bond lengths are also shown.« less
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      FIG. 6 (p. 7)figure
      TABLE I (p. 7)table
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