First-principles study of structural and electronic properties of substitutionally doped arsenene

Liu, Zhiwei; Li, Xiaodan; Zhou, Congcong; Hu, Taotao; Zhang, LiYao; Niu, Ruixia; Guan, Yi; Zhang, Ningxia

doi:10.1016/j.physe.2020.114018

Cited by 13 publications

(4 citation statements)

References 48 publications

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“…The optimization process used the BFGS algorithm to optimize the 4 Â 4 Â 1 supercell arsenene structure. After the geometry optimization, the lattice constant (a = b = 3.59 Å), arsenic-arsenic bond length (d = 2.50 Å), and fold height (h = 1.39 Å) were obtained, which are in general agreement with the previously published results in the literature [41][42][43]. The defect concentration is defined as the ratio of the number of defects to all atoms in the supercell.…”

Section: Intrinsic and Vacancy-defective Arsenenessupporting

confidence: 85%

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

Liu

Zhang

et al. 2023

Int J of Quantum Chemistry

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The effects of vacancy defects and noble metals (NM = Rh, Ru, Pd, Ag) on the structural stability, electronic structure, and magnetic properties of arsenene were investigated using a first‐principles study. Vacancy defects have a great influence on both the magnetic properties and the band gap of arsenene. With the decrease in defect concentration, the magnetic moment of the vacancy defect system can be increased, and the bandgap transition from metal‐direct–indirect can be realized. After NM adsorption of vacancy defect arsenene, we considered three defect concentrations. It was indicated that there was a large adsorption energy between NM and vacancy‐defective arsenene, indicating that the adsorption system was relatively stable while the change in defect concentration did not have a significant effect on charge transfer. Except for the Ag adsorption system, the defect concentration can effectively modulate the band gap of the adsorption system and make it exhibit various electronic structures, such as semiconductors and metals. In terms of magnetic properties, not all NM atoms can induce arsenene to appear magnetic. Except for the Ag adsorption system, the defect concentration can make the adsorption system exhibit a variety of magnetic properties. It can induce the magnetic state of vacancy‐defective arsenenes or lead to the disappearance of magnetism. The spin polarization of the adsorption system mainly originates from the NM atoms or As atoms around the vacancies.

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Section: Intrinsic and Vacancy-defective Arsenenessupporting

confidence: 85%

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

Liu

Zhang

et al. 2023

Int J of Quantum Chemistry

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show abstract

“…The optimization process used the BFGS algorithm to optimize the 3 Â 3 Â 1 supercell arsenene structure. After the geometric structure optimization, the lattice constant (a = b = 3.59 Å), arsenic-arsenic bond length (d = 2.50 Å), and fold height (h = 1.39 Å) were obtained, which are in general agreement with the results previously published literature [39][40][41]. To know the maximum shear deformation displacement for structural instability, the structural stability under different shear deformation was investigated.…”

Section: Structural Optimization and Structural Stabilitysupporting

confidence: 84%

Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene

Liu

et al. 2023

Int J of Quantum Chemistry

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The effects of shear deformation on the electronic structure and optical properties of intrinsic arsenene and arsenene adsorbed Li are investigated using a first‐principles approach. Shear deformation can transform the band gap of intrinsic arsenene from indirect‐direct‐indirect. After the adsorption of Li atoms by arsenene, it transforms from semiconductor to metal with a very obvious hybridization between the 2s orbital of Li and the 4p orbital of As. With the increase of shear deformation, the charge transfer increases and has a good modulation of the absorption coefficient and reflectivity. The adsorption of multiple Li atoms makes the dielectric constant of arsenene more sensitive to low energy spectra and increases the imaginary part of the photoconductivity, which increases the refractive index and decreases the extinction coefficient to some extent.

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“…37 The doping of O, S and Se in arsenene will behave as metallic characters. 38 For blue phosphorene (BP), dopants (Ce, Ti, Ti–Ti) will narrow the band gap. 39 V, Cr, and Mn doping in bismuthene can induce magnetic metal, semiconducting and half-metal properties, respectively.…”

Section: Introductionmentioning

confidence: 99%

Arsenene as a promising sensor for the detection of H₂S: a first-principles study

2023

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First-principles study of structural and electronic properties of substitutionally doped arsenene

Cited by 13 publications

References 48 publications

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene

Arsenene as a promising sensor for the detection of H₂S: a first-principles study

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First-principles study of structural and electronic properties of substitutionally doped arsenene

Cited by 13 publications

References 48 publications

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

Electronic structure and magnetic properties of noble metal (Rh, Ru, Pd, Ag) adsorbed vacancy‐defective arsenene: A first‐principles study

Effects of strain and Li adsorption on the electronic structure and optical properties of arsenene

Arsenene as a promising sensor for the detection of H2S: a first-principles study

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Arsenene as a promising sensor for the detection of H₂S: a first-principles study