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

被引:26
作者
Kadioglu, Yelda [1 ]
Santana, Juan A. [2 ]
Ozaydin, H. Duygu [1 ]
Ersan, Fatih [1 ]
Akturk, O. Uzengi [3 ,4 ]
Akturk, Ethem [1 ,4 ]
Reboredo, Fernando A. [5 ]
机构
[1] Adnan Menderes Univ, Dept Phys, TR-09010 Aydin, Turkey
[2] Univ Puerto Rico, Dept Chem, POB 372230, Cayey, PR 00737 USA
[3] Adnan Menderes Univ, Dept Elect & Elect Engn, TR-09100 Aydin, Turkey
[4] Adnan Menderes Univ, Nanotechnol Applicat & Res Ctr, TR-09010 Aydin, Turkey
[5] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA
关键词
ELECTRIC-FIELD; PHOSPHORENE; ADSORPTION; BINDING; RANGE;
D O I
10.1063/1.5026120
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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) angstrom for b-As-AA and 3.145(1) angstrom 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. 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. Published by AIP Publishing.
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页数:9
相关论文
共 78 条
[1]   Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties [J].
Akturk, E. ;
Akturk, O. Uzengi ;
Ciraci, S. .
PHYSICAL REVIEW B, 2016, 94 (01)
[2]   Single-layer crystalline phases of antimony: Antimonenes [J].
Akturk, O. Uzengi ;
Ozcelik, V. Ongun ;
Ciraci, S. .
PHYSICAL REVIEW B, 2015, 91 (23)
[3]  
[Anonymous], J CHEM PHYS
[4]  
[Anonymous], 2015, ANGEW CHEM INT EDIT, DOI DOI 10.1002/anie.201411246
[5]   Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo [J].
Azadi, Sam ;
Cohen, R. E. .
JOURNAL OF CHEMICAL PHYSICS, 2016, 145 (06)
[6]   Negative Poisson's ratios as a common feature of cubic metals [J].
Baughman, RH ;
Shacklette, JM ;
Zakhidov, AA ;
Stafström, S .
NATURE, 1998, 392 (6674) :362-365
[7]   Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions [J].
Benali, Anouar ;
Shulenburger, Luke ;
Romero, Nichols A. ;
Kim, Jeongnim ;
von Lilienfeld, O. Anatole .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (08) :3417-3422
[8]   van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions [J].
Berland, Kristian ;
Arter, Calvin A. ;
Cooper, Valentino R. ;
Lee, Kyuho ;
Lundqvist, Bengt I. ;
Schroder, Elsebeth ;
Thonhauser, T. ;
Hyldgaard, Per .
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (18)
[9]   Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional [J].
Berland, Kristian ;
Hyldgaard, Per .
PHYSICAL REVIEW B, 2014, 89 (03)
[10]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979