Br2Rh2S2

MatHub2d-1259-Br2Rh2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.47
Free energy (eV) -23.248
Free energy / atom (eV) -3.875

Lattice Parameters (basic)

a, b, c (Å): 3.584 4.670 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.573 4.663 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Rh2S2
Property Value
Band gap 0.47 eV
E-fermi -3.271 eV
Vacuum level 2.588 eV
VBM -3.481 eV
CBM -3.008 eV
Work function 5.858 eV
Direct gap Yes

Density of States (DOS)

Br2Rh2S2



Electronic band structure with SOC (PBE+SOC)

Br2Rh2S2
Property Value
Band gap 0.48 eV
E-fermi -3.205 eV
VBM -3.468 eV
CBM -2.988 eV
Free energy (eV) -23.625
Free energy / atom (eV) -3.937

Vacuum potential

Br2Rh2S2
Property Value
Band gap 0.47 eV
E-fermi -3.271 eV
Vacuum level 2.588 eV
VBM -3.481 eV
CBM -3.008 eV
Work function 5.858 eV

Elastic constant

Cij (N/m) xx yy xy
xx 82.239 8.288 0.000
yy 8.288 134.104 0.000
xy 0.000 0.000 22.212
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 85.57 142.32 1.06 -3.35 -147.17 -306.47
electron 1.53 -5.52 331.41 256.73

Other Properties

Property Value
from where c2db-315