Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene
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 bAs and 2.792(3) eV/atom for wAs. In the case of bilayer As, DMC and DFT predict that AAstacking is the more stable form of bAs, while AB is the most stable form of wAs. The DMC layerlayer binding energies for bAsAA and wAsAB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for bAsAA and 3.145(1) Å for wAsAB. 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 »
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 Adnan Menderes Univ., Aydın (Turkey). Dept. of Physics
 Univ. of Puerto Rico at Cayey, Cayey (Puerto Rico). Dept. of Chemistry,
 Adnan Menderes Univ., Aydın (Turkey). Dept. of Electrical and Electronic Engineering, and Nanotechnology Application and Research Center
 Adnan Menderes Univ., Aydın (Turkey). Dept. of Physics, and Nanotechnology Application and Research Center
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Chemical Physics
 Additional Journal Information:
 Journal Volume: 148; Journal Issue: 21; Journal ID: ISSN 00219606
 Publisher:
 American Institute of Physics (AIP)
 Research Org:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
 OSTI Identifier:
 1488715
 Alternate Identifier(s):
 OSTI ID: 1440797
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.,
Web. doi:10.1063/1.5026120.
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. doi:10.1063/1.5026120.
Kadioglu, Yelda, Santana, Juan A., Özaydin, H. Duygu, Ersan, Fatih, Aktürk, O. Üzengi, Aktürk, Ethem, and Reboredo, Fernando A.. 2018.
"Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene". United States.
doi:10.1063/1.5026120.
@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 bAs and 2.792(3) eV/atom for wAs. In the case of bilayer As, DMC and DFT predict that AAstacking is the more stable form of bAs, while AB is the most stable form of wAs. The DMC layerlayer binding energies for bAsAA and wAsAB are 30(1) and 53(1) meV/atom, respectively. The interlayer separations were estimated with DMC at 3.521(1) Å for bAsAA and 3.145(1) Å for wAsAB. 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 = {2018},
month = {6}
}
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