Two-dimensional arsenic monolayer sheet predicted from first-principles

Using first-principles calculations, we investigate the two-dimensional arsenic nanosheet isolated from bulk gray arsenic. Its dynamical stability is confirmed by phonon calculations and molecular dynamics analyzing. The arsenic sheet is an indirect band gap semiconductor with a band gap of 2.21 e V...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 24; no. 3; pp. 275 - 279
Main Author 濮春英 叶小涛 蒋华龙 张飞武 卢志文 何俊宝 周大伟
Format Journal Article
LanguageEnglish
Published 01.03.2015
Subjects
Arsenic
Chairs
Charge density
Compressive properties
Mathematical analysis
Orbitals
Semiconductors
Strain
Two dimensional
二维
层片
拉伸变形
电荷密度
砷
第一原理
第一性原理计算
预测
Online AccessGet full text
ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/24/3/036301

Cover

More Information
Summary:Using first-principles calculations, we investigate the two-dimensional arsenic nanosheet isolated from bulk gray arsenic. Its dynamical stability is confirmed by phonon calculations and molecular dynamics analyzing. The arsenic sheet is an indirect band gap semiconductor with a band gap of 2.21 e V in the hybrid HSE06 functional calculations. The valence band maximum（VBM） and the conduction band minimum（CBM） are mainly occupied by the 4p orbitals of arsenic atoms,which is consistent with the partial charge densities of VBM and CBM. The charge density of the VBM G point has the character of a π bond, which originates from p orbitals. Furthermore, tensile and compressive strains are applied in the armchair and zigzag directions, related to the tensile deformations of zigzag and armchair nanotubes, respectively. We find that the ultimate strain in zigzag deformation is 0.13, smaller than 0.18 of armchair deformation. The limit compressive stresses of single-layer arsenic along armchair and zigzag directions are-4.83 GPa and-4.76 GPa with corresponding strains of-0.15 and-0.14, respectively.
Bibliography:arsenic sheet,hybrid density functional,strain
Using first-principles calculations, we investigate the two-dimensional arsenic nanosheet isolated from bulk gray arsenic. Its dynamical stability is confirmed by phonon calculations and molecular dynamics analyzing. The arsenic sheet is an indirect band gap semiconductor with a band gap of 2.21 e V in the hybrid HSE06 functional calculations. The valence band maximum（VBM） and the conduction band minimum（CBM） are mainly occupied by the 4p orbitals of arsenic atoms,which is consistent with the partial charge densities of VBM and CBM. The charge density of the VBM G point has the character of a π bond, which originates from p orbitals. Furthermore, tensile and compressive strains are applied in the armchair and zigzag directions, related to the tensile deformations of zigzag and armchair nanotubes, respectively. We find that the ultimate strain in zigzag deformation is 0.13, smaller than 0.18 of armchair deformation. The limit compressive stresses of single-layer arsenic along armchair and zigzag directions are-4.83 GPa and-4.76 GPa with corresponding strains of-0.15 and-0.14, respectively.
Pu Chun-Ying, Ye Xiao-Tao, Jiang Hua-Long, Zhang Fei-Wu, Lu Zhi-Wen, He Jun-Bao, and Zhou Da-Wei（ a） College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061, China; b ） College of Computer Science and Technology, Henan Polytechnic University, Jiaozuo 454000, China;c） Nanochemistry Research Institute, CurOn University, Perth, WA-6845, Australia; d） State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550002, China
11-5639/O4
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/24/3/036301