Br2Sn1

MatHub2d-190-Br2Sn1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.54
Free energy (eV) -9.222
Free energy / atom (eV) -3.074

Lattice Parameters (basic)

a, b, c (Å): 4.221 4.221 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.194 4.194 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Sn1
Property Value
Band gap 2.54 eV
E-fermi -4.592 eV
Vacuum level 1.734 eV
VBM -4.908 eV
CBM -2.365 eV
Work function 6.326 eV
Direct gap No

Density of States (DOS)

Br2Sn1



Electronic band structure with SOC (PBE+SOC)

Br2Sn1
Property Value
Band gap 2.46 eV
E-fermi -4.594 eV
VBM -4.822 eV
CBM -2.362 eV
Free energy (eV) -9.319
Free energy / atom (eV) -3.106

Vacuum potential

Br2Sn1
Property Value
Band gap 2.54 eV
E-fermi -4.592 eV
Vacuum level 1.734 eV
VBM -4.908 eV
CBM -2.365 eV
Work function 6.326 eV

Elastic constant

Cij (N/m) xx yy xy
xx 15.052 14.027 -0.000
yy 14.027 15.052 -0.000
xy -0.000 -0.000 0.513
Phonon mode at Γ point (THz)
-0.012
-0.012
-0.008
1.892
1.892
2.146
2.146
3.932
5.248

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1059