Br2Dy2S2

MatHub2d-1178-Br2Dy2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.93
Free energy (eV) -32.787
Free energy / atom (eV) -5.464

Lattice Parameters (basic)

a, b, c (Å): 4.041 5.340 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.067 5.366 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Dy2S2
Property Value
Band gap 2.93 eV
E-fermi -4.458 eV
Vacuum level 1.961 eV
VBM -4.760 eV
CBM -1.834 eV
Work function 6.419 eV
Direct gap Yes

Density of States (DOS)

Br2Dy2S2



Electronic band structure with SOC (PBE+SOC)

Br2Dy2S2
Property Value
Band gap 2.90 eV
E-fermi -4.512 eV
VBM -4.720 eV
CBM -1.824 eV
Free energy (eV) -33.378
Free energy / atom (eV) -5.563

Vacuum potential

Br2Dy2S2
Property Value
Band gap 2.93 eV
E-fermi -4.458 eV
Vacuum level 1.961 eV
VBM -4.760 eV
CBM -1.834 eV
Work function 6.419 eV

Elastic constant

Cij (N/m) xx yy xy
xx 56.362 10.344 0.000
yy 10.344 76.437 0.000
xy 0.000 0.000 17.183
Phonon mode at Γ point (THz)
-0.009
-0.004
-0.004
1.145
1.374
1.650
2.060
2.413
3.404
3.464
5.028
5.299
5.471
6.402
6.456
6.740
7.912
8.832

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6169