Bi2Se1Te2

MatHub2d-124-Bi2Se1Te2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.87
Free energy (eV) -19.058
Free energy / atom (eV) -3.812

Lattice Parameters (basic)

a, b, c (Å): 4.326 4.326 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.332 4.332 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Bi2Se1Te2
Property Value
Band gap 0.87 eV
E-fermi -1.744 eV
Vacuum level 3.455 eV
VBM -1.963 eV
CBM -1.095 eV
Work function 5.199 eV
Direct gap No

Density of States (DOS)

Bi2Se1Te2



Vacuum potential

Bi2Se1Te2
Property Value
Band gap 0.87 eV
E-fermi -1.744 eV
Vacuum level 3.455 eV
VBM -1.963 eV
CBM -1.095 eV
Work function 5.199 eV

Elastic constant

Cij (N/m) xx yy xy
xx 59.979 13.752 -0.000
yy 13.752 59.979 -0.000
xy -0.000 -0.000 23.114
Phonon mode at Γ point (THz)
-0.007
-0.005
-0.005
1.046
1.046
1.638
2.238
2.238
3.147
3.147
3.391
3.391
3.969
4.489
4.525

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 59.07 58.19 -4.81 -4.48 -23.02 -26.11
electron -7.29 -7.24 244.16 243.89

Other Properties

Property Value
from where JVASP-6298