Br2S2Sb2

MatHub2d-1263-Br2S2Sb2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.44
Free energy (eV) -22.409
Free energy / atom (eV) -3.735

Lattice Parameters (basic)

a, b, c (Å): 6.914 3.994 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.290 4.031 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2S2Sb2
Property Value
Band gap 1.44 eV
E-fermi -4.160 eV
Vacuum level 1.774 eV
VBM -4.371 eV
CBM -2.926 eV
Work function 5.934 eV
Direct gap No

Density of States (DOS)

Br2S2Sb2



Electronic band structure with SOC (PBE+SOC)

Br2S2Sb2
Property Value
Band gap 1.35 eV
E-fermi -4.119 eV
VBM -4.361 eV
CBM -3.012 eV
Free energy (eV) -22.561
Free energy / atom (eV) -3.760

Vacuum potential

Br2S2Sb2
Property Value
Band gap 1.44 eV
E-fermi -4.160 eV
Vacuum level 1.774 eV
VBM -4.371 eV
CBM -2.926 eV
Work function 5.934 eV

Elastic constant

Cij (N/m) xx yy xy
xx 3.980 -0.385 0.000
yy -0.385 30.473 0.000
xy 0.000 0.000 -0.116
Phonon mode at Γ point (THz)
-0.064
-0.025
-0.015
1.034
1.210
1.226
1.713
1.874
1.949
3.141
4.140
4.689
4.994
5.668
6.733
7.343
8.638
9.233

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6409