F2I2Pb2

MatHub2d-1768-F2I2Pb2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 2.32
Free energy (eV) -22.855
Free energy / atom (eV) -3.809

Lattice Parameters (basic)

a, b, c (Å): 4.188 4.188 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.221 4.221 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

F2I2Pb2
Property Value
Band gap 2.32 eV
E-fermi -3.304 eV
Vacuum level 2.962 eV
VBM -3.554 eV
CBM -1.233 eV
Work function 6.266 eV
Direct gap No

Density of States (DOS)

F2I2Pb2



Electronic band structure with SOC (PBE+SOC)

F2I2Pb2
Property Value
Band gap 1.98 eV
E-fermi -3.079 eV
VBM -3.362 eV
CBM -1.383 eV
Free energy (eV) -23.774
Free energy / atom (eV) -3.962

Vacuum potential

F2I2Pb2
Property Value
Band gap 2.32 eV
E-fermi -3.304 eV
Vacuum level 2.962 eV
VBM -3.554 eV
CBM -1.233 eV
Work function 6.266 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.430 11.344 0.000
yy 11.344 46.430 0.000
xy 0.000 0.000 16.856
Phonon mode at Γ point (THz)
-0.015
-0.015
-0.004
1.037
1.037
1.065
1.065
1.176
1.176
1.774
2.584
3.239
3.934
3.934
5.645
6.297
6.297
9.281

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6721