material

CdTe
ID:

mp-406
DOI:

10.17188/1207809

Tags: Cadmium tellurium - nanocrystalline Cadmium telluride (1/1) vCadmium telluride Cadmium telluride Cadmium telluride - cubic Cadmium telluride - nanocrystalline

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
NM
Formation Energy / Atom
-0.464 eV

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

Energy Above Hull / Atom
0.000 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
5.47 g/cm3

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

Decomposes To
Stable
Band Gap
1.229 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 31844 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 76.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 186.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 228.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 43.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 62.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.001 76.1
AlN (mp-661) <0 0 1> <1 1 1> 0.003 76.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 43.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.005 304.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.005 186.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.005 228.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.005 307.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.007 219.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.013 219.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.013 307.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.013 307.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.015 124.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.024 175.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.024 351.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.027 304.5
Ge (mp-32) <1 1 0> <1 1 0> 0.027 186.4
Ge (mp-32) <1 1 1> <1 1 1> 0.028 228.3
Ni (mp-23) <1 0 0> <1 0 0> 0.029 219.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.031 304.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.036 76.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.036 304.5
InP (mp-20351) <1 0 0> <1 0 0> 0.038 175.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.042 351.6
Au (mp-81) <1 0 0> <1 0 0> 0.044 87.9
Al (mp-134) <1 1 0> <1 1 0> 0.047 186.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.049 351.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.052 62.1
C (mp-66) <1 0 0> <1 0 0> 0.056 219.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.058 248.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.061 351.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.061 307.6
Cu (mp-30) <1 0 0> <1 0 0> 0.061 219.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.065 186.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.071 186.4
Cu (mp-30) <1 1 0> <1 0 0> 0.075 351.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.076 186.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.078 219.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.079 186.4
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.082 304.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.089 219.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.091 186.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.100 43.9
Ag (mp-124) <1 0 0> <1 0 0> 0.100 87.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.110 307.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.114 219.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
47 30 30 0 0 0
30 47 30 0 0 0
30 30 47 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
42.7 -16.7 -16.7 0 0 0
-16.7 42.7 -16.7 0 0 0
-16.7 -16.7 42.7 0 0 0
0 0 0 53.7 0 0
0 0 0 0 53.7 0
0 0 0 0 0 53.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00840 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00840 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00840
Piezoelectric Modulus ‖eij‖max
0.00840 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
9.31 0.00 0.00
0.00 9.31 0.00
0.00 0.00 9.31
Dielectric Tensor εij (total)
12.82 0.00 0.00
0.00 12.82 0.00
0.00 0.00 12.82
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.31
Polycrystalline dielectric constant εpoly
(total)
12.82
Refractive Index n
3.05
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.490 36.424 1.945 7.257
pack_evans_james -2.490 36.426 0.215 3.754
vinet -2.491 36.394 1.986 5.772
tait -2.491 36.396 0.218 5.914
birch_euler -2.490 36.416 0.244 0.778
pourier_tarantola -2.492 36.381 0.038 2.829
birch_lagrange -2.497 36.400 0.142 6.410
murnaghan -2.489 36.470 0.210 3.596
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.324 3
Zn3CrSe4 (mp-1095028) 0.0124 0.123 3
Zn3CrTe4 (mp-1087545) 0.0105 0.115 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.035 4
InAs (mp-20305) 0.0000 0.000 2
MoN (mp-13034) 0.0000 0.325 2
HgSe (mp-820) 0.0000 0.000 2
BeSe (mp-1541) 0.0000 0.000 2
MnSe (mp-2293) 0.0000 0.004 2
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Ge (mp-32) 0.0000 0.000 1
Se (mp-12771) 0.0000 0.514 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/aenm.201400235
Preparation of CdS from CdCl2 and MA: Aqueous solution containing equal amount of CdCl2 and MA was added NaOH to adjust the pH to 5.74, which was equal to the CdTe NCs solution. After that, the soluti [...]
10.1007/s10854-017-6694-z
CdTe nanoparticle-sensitized TiO2 nanotube arrays (CdTe/TiO2 NTAs) were prepared by combining the solgel method with the electrodeposition method by the aid of anodic aluminum oxide template. The mor [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CdTe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cd Te
Final Energy/Atom
-2.4885 eV
Corrected Energy
-5.3989 eV
Uncorrected energy = -4.9769 eV Composition-based energy adjustment (-0.422 eV/atom x 1.0 atoms) = -0.4220 eV Corrected energy = -5.3989 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 659206
  • 165086
  • 161692
  • 620536
  • 620517
  • 43712
  • 52840
  • 108238
  • 620515
  • 603115
  • 620538
  • 620530
  • 620542
  • 659219
  • 161693
  • 31844
  • 620529
  • 93944
  • 620511
  • 620535
  • 658983
  • 180935
  • 620533
  • 620520
  • 93943
  • 181732
  • 93942
  • 620519
  • 602945
  • 290011
  • 93945
  • 620537
  • 620514
  • 620527
  • 620516
  • 604599
  • 183365
  • 620512
  • 620540
  • 620513
  • 620531
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User remarks:
  • Cadmium telluride

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)