Br2S2Tl2

MatHub2d-1268-Br2S2Tl2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.24
Free energy (eV) -17.189
Free energy / atom (eV) -2.865

Lattice Parameters (basic)

a, b, c (Å): 4.207 4.215 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.197 4.220 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2S2Tl2
Property Value
Band gap 0.24 eV
E-fermi -3.130 eV
Vacuum level 2.740 eV
VBM -3.254 eV
CBM -3.019 eV
Work function 5.870 eV
Direct gap No

Density of States (DOS)

Br2S2Tl2



Electronic band structure with SOC (PBE+SOC)

Br2S2Tl2
Property Value
Band gap 0.25 eV
E-fermi -3.111 eV
VBM -3.242 eV
CBM -2.991 eV
Free energy (eV) -17.792
Free energy / atom (eV) -2.965

Vacuum potential

Br2S2Tl2
Property Value
Band gap 0.24 eV
E-fermi -3.130 eV
Vacuum level 2.740 eV
VBM -3.254 eV
CBM -3.019 eV
Work function 5.870 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.873 -3.468 0.000
yy -3.468 35.007 0.000
xy 0.000 0.000 3.109
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-390