Br2N2Sn2

MatHub2d-1225-Br2N2Sn2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.86
Free energy (eV) -29.225
Free energy / atom (eV) -4.871

Lattice Parameters (basic)

a, b, c (Å): 3.596 4.181 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.546 4.117 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2N2Sn2
Property Value
Band gap 1.86 eV
E-fermi -3.315 eV
Vacuum level 2.787 eV
VBM -3.540 eV
CBM -1.681 eV
Work function 6.102 eV
Direct gap Yes

Density of States (DOS)

Br2N2Sn2



Electronic band structure with SOC (PBE+SOC)

Br2N2Sn2
Property Value
Band gap 1.86 eV
E-fermi -3.322 eV
VBM -3.534 eV
CBM -1.675 eV
Free energy (eV) -29.364
Free energy / atom (eV) -4.894

Vacuum potential

Br2N2Sn2
Property Value
Band gap 1.86 eV
E-fermi -3.315 eV
Vacuum level 2.787 eV
VBM -3.540 eV
CBM -1.681 eV
Work function 6.102 eV

Elastic constant

Cij (N/m) xx yy xy
xx 124.221 38.662 0.000
yy 38.662 133.885 0.000
xy 0.000 0.000 61.015
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 122.20 123.56 -4.43 -6.35 -62.97 -21.46
electron -10.28 -5.60 259.91 701.43

Other Properties

Property Value
from where c2db-352