As1B1

MatHub2d-43-As1B1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.76
Free energy (eV) -10.640
Free energy / atom (eV) -5.320

Lattice Parameters (basic)

a, b, c (Å): 3.391 3.391 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.392 3.392 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As1B1
Property Value
Band gap 0.76 eV
E-fermi -3.674 eV
Vacuum level 0.941 eV
VBM -3.947 eV
CBM -3.188 eV
Work function 4.614 eV
Direct gap Yes

Density of States (DOS)

As1B1



Electronic band structure with SOC (PBE+SOC)

As1B1
Property Value
Band gap 0.75 eV
E-fermi -3.680 eV
VBM -3.950 eV
CBM -3.198 eV
Free energy (eV) -10.650
Free energy / atom (eV) -5.325

Vacuum potential

As1B1
Property Value
Band gap 0.76 eV
E-fermi -3.674 eV
Vacuum level 0.941 eV
VBM -3.947 eV
CBM -3.188 eV
Work function 4.614 eV

Elastic constant

Cij (N/m) xx yy xy
xx 125.923 34.824 0.000
yy 34.824 125.923 -0.000
xy 0.000 -0.000 45.550
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
5.516
24.443
24.443

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 124.07 124.31 -2.35 -2.45 -4645.05 -4285.09
electron -1.31 -1.39 11484.96 10248.40

Phonon dispersion

As1B1

Other Properties

Property Value
from where c2db-678