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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.5026120· OSTI ID:1488715
 [1]; ORCiD logo [2];  [1];  [1];  [3]; ORCiD logo [4];  [5]
  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
+ Show Author Affiliations

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.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1488715
Alternate ID(s):
OSTI ID: 1440797
Journal Information:
Journal of Chemical Physics, Vol. 148, Issue 21; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science

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Cited By (6)

Two-dimensional black arsenic for Li-ion battery applications: a DFT study journal April 2019
Controlling electronic structure of single-layered $${\hbox {HfX}}_{3}$$ ($$\hbox {X=S}$$, Se) trichalcogenides through systematic Zr doping journal October 2019
Tuning the electronic and magnetic properties of antimonene nanosheets via point defects and external fields: first-principles calculations journal January 2019
Band engineering and hybridization of competing arsenene allotropes: a computational study journal January 2019
Thickness of elemental and binary single atomic monolayers journal January 2020
Two-dimensional pnictogens: A review of recent progresses and future research directions journal June 2019

Figures / Tables (8)

FIG. 1(p. 4)figure FIG. 1
FIG. 2(p. 5)figure FIG. 2
FIG. 3(p. 5)figure FIG. 3
FIG. 4(p. 6)figure FIG. 4
FIG. 5(p. 6)figure FIG. 5
FIG. 6(p. 7)figure FIG. 6
TABLE I(p. 7)table TABLE I
FIG. 7(p. 8)figure FIG. 7

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