Rh2Se2

MatHub2d-1001-Rh2Se2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.27
Free energy (eV) -15.833
Free energy / atom (eV) -3.958

Lattice Parameters (basic)

a, b, c (Å): 3.342 3.342 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.304 3.304 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Rh2Se2
Property Value
Band gap 0.27 eV
E-fermi -1.265 eV
Vacuum level 2.981 eV
VBM -1.400 eV
CBM -1.127 eV
Work function 4.246 eV
Direct gap No

Density of States (DOS)

Rh2Se2



Electronic band structure with SOC (PBE+SOC)

Rh2Se2
Property Value
Band gap 0.18 eV
E-fermi -1.302 eV
VBM -1.392 eV
CBM -1.210 eV
Free energy (eV) -16.184
Free energy / atom (eV) -4.046

Vacuum potential

Rh2Se2
Property Value
Band gap 0.27 eV
E-fermi -1.265 eV
Vacuum level 2.981 eV
VBM -1.400 eV
CBM -1.127 eV
Work function 4.246 eV

Elastic constant

Cij (N/m) xx yy xy
xx 78.910 28.330 -0.000
yy 28.330 78.910 0.000
xy -0.000 0.000 25.290
Phonon mode at Γ point (THz)
-1.081
-1.081
-0.002
0.000
0.000
3.873
7.232
7.232
7.235
7.235
8.572
9.181

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 87.28 87.30 2.46 1.32 -164.62 -573.13
electron -2.47 -2.30 118.00 136.44

Other Properties

Property Value
from where c2db-1684