material

ZnSe

ID:

mp-380

DOI:

10.17188/1207451


Tags: Zinc selenide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.707 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.06 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
ZnSe
Band Gap
1.200 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 99.6
Ag (mp-124) <1 1 1> <0 0 1> 0.002 270.4
AlN (mp-661) <1 1 0> <1 0 1> 0.004 244.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.004 227.7
GaN (mp-804) <0 0 1> <0 0 1> 0.005 170.8
InP (mp-20351) <1 1 1> <0 0 1> 0.005 185.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.006 56.9
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 227.7
Te2W (mp-22693) <0 1 1> <1 1 0> 0.008 233.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 227.7
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.010 244.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.010 324.1
GaN (mp-804) <1 0 0> <1 0 0> 0.012 135.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.014 189.0
Cu (mp-30) <1 1 1> <0 0 1> 0.014 270.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.015 187.1
C (mp-48) <0 0 1> <0 0 1> 0.015 99.6
CdS (mp-672) <0 0 1> <0 0 1> 0.017 185.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.019 187.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.019 56.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.020 270.4
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.023 244.5
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.024 274.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.024 185.0
AlN (mp-661) <1 0 1> <1 0 1> 0.027 213.7
BN (mp-984) <0 0 1> <0 0 1> 0.028 170.8
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.033 274.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.035 243.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.039 270.4
Ni (mp-23) <1 0 0> <1 1 1> 0.042 48.9
GaP (mp-2490) <1 0 0> <1 1 1> 0.042 244.5
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.045 213.7
PbSe (mp-2201) <1 0 0> <1 1 1> 0.049 195.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.051 162.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.051 244.5
Ge (mp-32) <1 1 1> <0 0 1> 0.055 56.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.056 162.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.058 81.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.058 270.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.060 243.1
SiC (mp-7631) <1 1 0> <1 0 1> 0.062 244.2
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.063 195.6
GaP (mp-2490) <1 1 0> <1 0 1> 0.063 213.7
SiC (mp-11714) <1 1 1> <0 0 1> 0.064 327.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.066 185.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.066 327.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.066 270.4
GaSb (mp-1156) <1 0 0> <1 1 1> 0.072 195.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.074 185.0
CsI (mp-614603) <1 0 0> <1 1 1> 0.076 244.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 41 31 0 0 0
41 92 31 0 0 0
31 31 111 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
14 -5.3 -2.4 0 0 0
-5.3 14 -2.4 0 0 0
-2.4 -2.4 10.3 0 0 0
0 0 0 44.7 0 0
0 0 0 0 44.7 0
0 0 0 0 0 38.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.01872 0.00000
0.00000 0.00000 0.00000 -0.01872 0.00000 0.00000
-0.02508 -0.02508 -0.05870 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.05870 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.16 -0.00 -0.00
-0.00 7.16 -0.00
0.00 0.00 7.22
Dielectric Tensor εij (total)
10.22 -0.00 0.00
-0.00 10.22 0.01
0.00 0.01 10.75
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.18
Polycrystalline dielectric constant εpoly
(total)
10.40
Refractive Index n
2.68
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Zn Se
Final Energy/Atom
-3.0878 eV
Corrected Energy
-12.3510 eV
-12.3510 eV = -12.3510 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652217
  • 67778
  • 43595

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)