Mo1O2

MatHub2d-833-Mo1O2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.84
Free energy (eV) -23.770
Free energy / atom (eV) -7.923

Lattice Parameters (basic)

a, b, c (Å): 2.820 2.820 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.837 2.837 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Mo1O2
Property Value
Band gap 0.84 eV
E-fermi -4.201 eV
Vacuum level 2.159 eV
VBM -4.542 eV
CBM -3.702 eV
Work function 6.361 eV
Direct gap No

Density of States (DOS)

Mo1O2



Electronic band structure with SOC (PBE+SOC)

Mo1O2
Property Value
Band gap 0.83 eV
E-fermi -4.113 eV
VBM -4.559 eV
CBM -3.725 eV
Free energy (eV) -23.863
Free energy / atom (eV) -7.954

Vacuum potential

Mo1O2
Property Value
Band gap 0.84 eV
E-fermi -4.201 eV
Vacuum level 2.159 eV
VBM -4.542 eV
CBM -3.702 eV
Work function 6.361 eV

Elastic constant

Cij (N/m) xx yy xy
xx 227.824 82.036 0.000
yy 82.036 227.824 -0.000
xy 0.000 -0.000 72.894
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
13.426
13.426
14.824
14.824
20.570
21.056

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 224.00 233.58 3.41 3.81 -882.75 -737.41
electron -7.63 -7.21 79.57 92.87

Other Properties

Property Value
from where c2db-527