Er2I2Se2

MatHub2d-1463-Er2I2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.37
Free energy (eV) -29.161
Free energy / atom (eV) -4.860

Lattice Parameters (basic)

a, b, c (Å): 4.168 5.568 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.198 5.614 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Er2I2Se2
Property Value
Band gap 2.37 eV
E-fermi -3.722 eV
Vacuum level 2.244 eV
VBM -3.973 eV
CBM -1.607 eV
Work function 5.967 eV
Direct gap Yes

Density of States (DOS)

Er2I2Se2



Electronic band structure with SOC (PBE+SOC)

Er2I2Se2
Property Value
Band gap 2.18 eV
E-fermi -3.552 eV
VBM -3.783 eV
CBM -1.602 eV
Free energy (eV) -30.041
Free energy / atom (eV) -5.007

Vacuum potential

Er2I2Se2
Property Value
Band gap 2.37 eV
E-fermi -3.722 eV
Vacuum level 2.244 eV
VBM -3.973 eV
CBM -1.607 eV
Work function 5.967 eV

Elastic constant

Cij (N/m) xx yy xy
xx 48.562 8.069 0.000
yy 8.069 75.923 0.000
xy 0.000 0.000 15.426
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.001
0.957
1.151
1.322
1.514
2.036
2.576
2.691
3.696
3.756
3.762
4.003
4.534
4.678
5.309
5.552

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6175