• Journal of Semiconductors
  • Vol. 42, Issue 12, 122002 (2021)
Xiaoshu Guo1 and Sandong Guo2
Author Affiliations
  • 1Xi'an University of Posts and Telecommunications, Xi'an 710121, China
  • 2School of Electronic Engineering, Xi'an University of Posts and Telecommunications, Xi'an 710121, China
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    DOI: 10.1088/1674-4926/42/12/122002 Cite this Article
    Xiaoshu Guo, Sandong Guo. Janus MSiGeN4 (M = Zr and Hf) monolayers derived from centrosymmetric β-MA2Z4: A first-principles study[J]. Journal of Semiconductors, 2021, 42(12): 122002 Copy Citation Text show less
    (Color online) The crystal structures of (M = Zr and Hf) monolayers: (a) top view and (b) side view.
    Fig. 1. (Color online) The crystal structures of (M = Zr and Hf) monolayers: (a) top view and (b) side view.
    (Color online)The phonon dispersion curves of (M = Zr and Hf) monolayers with GGA.
    Fig. 2. (Color online)The phonon dispersion curves of (M = Zr and Hf) monolayers with GGA.
    (Color online) (a) The fluctuations of temperature and total energy with the time obtained from MD simulation of monolayer at 600 K. (b, c) The snapshot of monolayer at the end of MD simulation at 600 K ((b): Top views, (c): Side views).
    Fig. 3. (Color online) (a) The fluctuations of temperature and total energy with the time obtained from MD simulation of monolayer at 600 K. (b, c) The snapshot of monolayer at the end of MD simulation at 600 K ((b): Top views, (c): Side views).
    (Color online) Band structures of (M = Zr and Hf) monolayers without/with SOC (GGA/GGA+SOC).
    Fig. 4. (Color online) Band structures of (M = Zr and Hf) monolayers without/with SOC (GGA/GGA+SOC).
    (Color online) Band structures of monolayer with SOC (from 0.90 to 1.10).
    Fig. 5. (Color online) Band structures of monolayer with SOC ( from 0.90 to 1.10).
    (Color online) The band gaps of (M = Zr and Hf) monolayers vs with SOC.
    Fig. 6. (Color online) The band gaps of (M = Zr and Hf) monolayers vs with SOC.
    The larger version around CBM for (M = Zr and Hf) monolayers with SOC at 1.04 strain.
    Fig. 7. The larger version around CBM for (M = Zr and Hf) monolayers with SOC at 1.04 strain.
    (Color online) In-plane spin textures calculated at the iso-energy surface of 1.5 eV above the Fermi level for monolayer with red/blue colours being spin-up/spin-down states.
    Fig. 8. (Color online) In-plane spin textures calculated at the iso-energy surface of 1.5 eV above the Fermi level for monolayer with red/blue colours being spin-up/spin-down states.
    (Color online) The calculated optical dielectric function of (M = Zr and Hf) monolayers with real parts (Left) and imaginary parts (Right) along xx/yy and directions.
    Fig. 9. (Color online) The calculated optical dielectric function of (M = Zr and Hf) monolayers with real parts (Left) and imaginary parts (Right) along xx/yy and directions.
    (Color online) The optical absorption coefficients of (M = Zr and Hf) monolayers along xx/yyand zzdirections from 0 to 4 eV, and the visible light region (1.6–3.1 eV) is shown.
    Fig. 10. (Color online) The optical absorption coefficients of (M = Zr and Hf) monolayers along xx/yyand zzdirections from 0 to 4 eV, and the visible light region (1.6–3.1 eV) is shown.
    ParameterValue
    (Å) 3.110 (3.097)
    403.92 (465.93)
    (N/m) 110.58 (135.19)
    146.67 (165.37)
    (N/m) 373.65 (426.71)
    0.274 (0.290)
    Gap (eV)1.134 (1.336)
    Gap-SOC (eV)1.115 (1.282)
    Table 1. For the ( ) monolayer, the lattice constants ; the physical quantities associated with elasticity (the elastic constants , shear modulus , Young's modulus and Poisson's ratio ); the gaps without/with SOC.
    Zr2.9501.0060.0940.018
    Hf2.2510.6800.0680.011
    Mo5.1161.494−0.087−0.014
    W3.7901.0500.0730.011
    Table 2. Piezoelectric Coefficients ( C/m) and (pm/V) of - (M = Zr and Hf) and - (M = Mo and W) monolayers.
    Xiaoshu Guo, Sandong Guo. Janus MSiGeN4 (M = Zr and Hf) monolayers derived from centrosymmetric β-MA2Z4: A first-principles study[J]. Journal of Semiconductors, 2021, 42(12): 122002
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