B1P1

MatHub2d-93-B1P1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.92
Free energy (eV) -12.171
Free energy / atom (eV) -6.085

Lattice Parameters (basic)

a, b, c (Å): 3.216 3.216 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.213 3.213 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

B1P1
Property Value
Band gap 0.92 eV
E-fermi -3.830 eV
Vacuum level 1.028 eV
VBM -4.080 eV
CBM -3.162 eV
Work function 4.858 eV
Direct gap Yes

Density of States (DOS)

B1P1



Electronic band structure with SOC (PBE+SOC)

B1P1
Property Value
Band gap 0.90 eV
E-fermi -3.825 eV
VBM -4.078 eV
CBM -3.175 eV
Free energy (eV) -12.171
Free energy / atom (eV) -6.085

Vacuum potential

B1P1
Property Value
Band gap 0.92 eV
E-fermi -3.830 eV
Vacuum level 1.028 eV
VBM -4.080 eV
CBM -3.162 eV
Work function 4.858 eV

Elastic constant

Cij (N/m) xx yy xy
xx 146.051 38.737 0.000
yy 38.737 146.051 -0.000
xy 0.000 -0.000 53.657
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.002
8.988
28.676
28.676

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 144.83 144.67 -2.29 -2.38 -5607.88 -5197.94
electron -0.99 -1.04 20077.99 17945.21

Phonon dispersion

B1P1

Other Properties

Property Value
from where c2db-680