material

GaCuSe2

ID:

mp-4840

DOI:

10.17188/1208435


Tags: Copper(I) gallium selenide Copper(I) gallium selenide (1/1/2) Copper gallium selenide (1/1/2)

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
-0.479 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
5.35 g/cm3

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

Decomposes To
Stable
Band Gap
0.042 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
I42d [122]
Hall
I 4 2bw
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 28737 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.003 270.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 32.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.005 64.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.007 71.4
Ni (mp-23) <1 0 0> <0 0 1> 0.007 160.6
Au (mp-81) <1 1 0> <1 1 0> 0.008 270.6
BN (mp-984) <1 0 1> <1 1 0> 0.010 180.4
MgF2 (mp-1249) <0 0 1> <1 1 1> 0.013 287.3
PbS (mp-21276) <1 0 0> <1 1 1> 0.013 287.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.013 224.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.014 224.9
C (mp-66) <1 0 0> <0 0 1> 0.014 64.2
Ag (mp-124) <1 1 0> <1 1 0> 0.023 270.6
C (mp-48) <0 0 1> <0 0 1> 0.026 257.0
Al (mp-134) <1 1 1> <0 0 1> 0.026 224.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.033 32.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.040 160.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.061 64.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.062 32.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.064 63.8
C (mp-48) <1 0 1> <0 0 1> 0.067 257.0
InP (mp-20351) <1 0 0> <1 1 1> 0.082 287.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.089 32.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.093 160.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.098 180.4
Te2W (mp-22693) <0 1 0> <1 0 1> 0.098 214.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.099 128.5
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.102 287.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.106 160.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.108 191.4
Al (mp-134) <1 0 0> <0 0 1> 0.113 32.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.119 64.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.124 90.2
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.129 285.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.131 160.6
BN (mp-984) <1 0 0> <1 1 1> 0.142 95.8
Cu (mp-30) <1 0 0> <0 0 1> 0.146 64.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.147 160.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.149 191.4
AlN (mp-661) <1 0 1> <0 0 1> 0.156 192.7
ZnO (mp-2133) <1 1 0> <1 0 1> 0.156 214.3
KCl (mp-23193) <1 0 0> <0 0 1> 0.159 160.6
CdS (mp-672) <1 1 1> <0 0 1> 0.161 257.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.167 289.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.177 90.2
GaN (mp-804) <1 0 0> <1 0 0> 0.182 255.1
CdS (mp-672) <1 0 0> <0 0 1> 0.188 321.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.190 287.3
CdS (mp-672) <0 0 1> <0 0 1> 0.190 321.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.194 96.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 48 48 0 0 0
48 83 48 0 0 0
48 48 83 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
20.6 -7.4 -7.7 0 0 0
-7.4 20.6 -7.7 0 0 0
-7.7 -7.7 20.9 0 0 0
0 0 0 25.7 0 0
0 0 0 0 25.7 0
0 0 0 0 0 25.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.01662 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.01662 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.05333
Piezoelectric Modulus ‖eijmax
0.05333 C/m2
Crystallographic Direction vmax
-0.00000
-1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
32.65 0.00 -0.00
0.00 32.65 0.00
-0.00 0.00 546.14
Dielectric Tensor εij (total)
36.15 0.00 -0.00
0.00 36.15 0.00
-0.00 0.00 564.07
Polycrystalline dielectric constant εpoly
(electronic contribution)
203.82
Polycrystalline dielectric constant εpoly
(total)
212.12
Refractive Index n
14.28
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.007 22.728 3.349 7.315
pack_evans_james -4.007 22.730 0.371 3.773
vinet -4.008 22.709 3.421 5.811
tait -4.007 22.710 0.375 5.938
birch_euler -4.007 22.723 0.421 0.799
pourier_tarantola -4.009 22.699 0.065 2.860
birch_lagrange -4.014 22.707 0.246 6.457
murnaghan -4.006 22.758 0.361 3.606
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiInSe2 (mp-20187) 0.0140 0.000 3
BeSiN2 (mp-15704) 0.0175 0.001 3
ZnGeP2 (mp-4524) 0.0168 0.000 3
InAgTe2 (mp-22386) 0.0199 0.000 3
AlCuS2 (mp-4979) 0.0120 0.000 3
FeCu2GeS4 (mp-917359) 0.0346 0.041 4
CoCu2GeS4 (mp-6498) 0.0261 0.061 4
CoCu2GeS4 (mp-560428) 0.0296 0.061 4
FeCu2GeS4 (mp-22053) 0.0287 0.041 4
ZnCu2GeTe4 (mp-1078420) 0.0559 0.004 4
Si7Ge (mp-1094056) 0.0290 0.010 2
CoO (mp-557513) 0.0424 0.000 2
ZnNi (mp-567903) 0.0424 1.084 2
CuS (mp-760381) 0.0398 0.013 2
CoO (mp-24864) 0.0424 0.000 2
Si (mp-149) 0.0424 0.000 1
Sn (mp-117) 0.0424 0.000 1
C (mp-66) 0.0424 0.135 1
Ge (mp-32) 0.0424 0.000 1
Se (mp-12771) 0.0424 0.509 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

We prepared CuGaSe2 (CGS) solar cells with Mo back contacts. The 0.5 m thin metal films were deposited by dc-magnetron sputtering in an Ar atmosphere on soda-lime glass. The CGS absorbers (d = 2 m) [...]
CuGaSe2 and CuGaS2 polycrystalline thin film absorbers were prepared by one-step electrodeposition from an aqueous electrolyte containing CuCl2, GaCl3 and H2SeO3. The pH of the solution was adjusted t [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition GaCuSe2.

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: Ga_d Cu_pv Se
Final Energy/Atom
-4.0066 eV
Corrected Energy
-32.0531 eV
-32.0531 eV = -32.0531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 627511
  • 603540
  • 41809
  • 600671
  • 627517
  • 603020
  • 603766
  • 627502
  • 627504
  • 627507
  • 247513
  • 603517
  • 600241
  • 627528
  • 42097
  • 627512
  • 627520
  • 627523
  • 627515
  • 28737
Submitted by
User remarks:
  • Copper(I) gallium selenide

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)