Na2P2Zn2

MatHub2d-1820-Na2P2Zn2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 0.88
Free energy (eV) -16.536
Free energy / atom (eV) -2.756

Lattice Parameters (basic)

a, b, c (Å): 4.006 4.006 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.978 3.978 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Na2P2Zn2
Property Value
Band gap 0.88 eV
E-fermi -0.733 eV
Vacuum level 1.256 eV
VBM -1.048 eV
CBM -0.169 eV
Work function 1.988 eV
Direct gap Yes

Density of States (DOS)

Na2P2Zn2



Electronic band structure with SOC (PBE+SOC)

Na2P2Zn2
Property Value
Band gap 0.87 eV
E-fermi -0.761 eV
VBM -1.040 eV
CBM -0.175 eV
Free energy (eV) -16.546
Free energy / atom (eV) -2.758

Vacuum potential

Na2P2Zn2
Property Value
Band gap 0.88 eV
E-fermi -0.733 eV
Vacuum level 1.256 eV
VBM -1.048 eV
CBM -0.169 eV
Work function 1.988 eV

Elastic constant

Cij (N/m) xx yy xy
xx 83.852 6.175 0.000
yy 6.175 83.852 0.000
xy 0.000 0.000 11.639
Phonon mode at Γ point (THz)
-0.053
-0.052
-0.052
3.039
3.039
3.995
3.995
4.012
4.270
4.270
4.692
5.228
6.571
6.571
7.623
7.623
8.474
9.134

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-8999