Cl2N2Sn2

MatHub2d-1360-Cl2N2Sn2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.88
Free energy (eV) -30.440
Free energy / atom (eV) -5.073

Lattice Parameters (basic)

a, b, c (Å): 3.506 4.189 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.452 4.123 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2N2Sn2
Property Value
Band gap 1.88 eV
E-fermi -3.334 eV
Vacuum level 2.800 eV
VBM -3.667 eV
CBM -1.787 eV
Work function 6.134 eV
Direct gap Yes

Density of States (DOS)

Cl2N2Sn2



Electronic band structure with SOC (PBE+SOC)

Cl2N2Sn2
Property Value
Band gap 1.88 eV
E-fermi -3.426 eV
VBM -3.672 eV
CBM -1.792 eV
Free energy (eV) -30.524
Free energy / atom (eV) -5.087

Vacuum potential

Cl2N2Sn2
Property Value
Band gap 1.88 eV
E-fermi -3.334 eV
Vacuum level 2.800 eV
VBM -3.667 eV
CBM -1.787 eV
Work function 6.134 eV

Elastic constant

Cij (N/m) xx yy xy
xx 126.090 35.226 0.000
yy 35.226 140.932 0.000
xy 0.000 0.000 60.507
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 125.29 128.35 -4.24 -4.40 -238.17 -35.84
electron -9.74 -4.77 417.58 1495.72

Phonon dispersion

Cl2N2Sn2

Other Properties

Property Value
from where c2db-356