CdTe (zinc blende) – DFT Study

Crystal Structure:

CdTe (zinc blende)

About/Help

CIF Source:
Wyckoff R W G
Crystal Structures 1 (1963) 85-237
Second edition. Interscience Publishers, New York, New York
Note: ZnS structure, sphalerite structure
_database_code_amcsd 0011518

http://rruff.geo.arizona.edu/AMS/download.php?id=13506.cif&down=cif

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

Powder diffraction pattern simulation of CdTe

 

Simulation 1: GGA

Pseudopotential Used:
Cd.pbe-n-rrkjus_psl.1.0.0.UPF
Te.pbe-n-rrkjus_psl.1.0.0.UPF

PP Type: Ultrasoft
Exchange Correlation Functional: PBE-GGA
Non-linear core corrections are used.

Wavefunction Energy Cutoff: 37 Ry
Charge Density Energy Cutoff: 407 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                    -514.64375403
30                    -515.75641511
35                    -515.87750311
37                    -515.87996809
40                    -515.87976932

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

6.605238                   0.000000                    0.000000
0.000000                    6.605238                   0.000000
0.000000                    0.000000                   6.605238

ATOMIC_POSITIONS {angstrom}

Cd                    0.000000                   0.000000                    0.000000
Cd                    0.000000                    3.302619                   3.302619
Cd                    3.302619                   0.000000                    3.302619
Cd                   3.302619                   3.302619                   0.000000
Te                   1.651310                    1.651310                   1.651310
Te                   1.651310                    4.953929                   4.953929
Te                   4.953929                   1.651310                   4.953929
Te                   4.953929                    4.953929                   1.651310

Bandstructure:

Bandstructure of CdTe (zb) along high-symmetry points

highest occupied, lowest unoccupied level (ev): 4.4772 5.0750

Band-gap: 0.5978 eV

Density of States(DOS):

Density of states of CdTe (zb)

Input Files:

 

Acknowledgements:

I acknowledge the use of the following tools and packages in order to produce the above simulations.
Quantum Espresso(for DFT based simulations): http://www.quantum-espresso.org/
BURAI(for visualization and as a GUI for QE): http://nisihara.wixsite.com/burai
VESTA(for visualization and XRD simulations): http://jp-minerals.org/vesta/en/

References and Resources

https://en.wikipedia.org/wiki/Cadmium_telluride

https://www.researchgate.net/publication/230566806_A_comparative_density_functional_study_of_the_high-pressure_phases_of_solid_ZnX_CdX_and_HgX_X_S_Se_and_Te_Trends_and_relativistic_effects

PhD researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in theoretical, computational and experimental condensed matter physics. I like to develop Physics related apps and softwares from time to time. Can code in most of the popular languages. Like to share my knowledge in Physics and applications using this Blog and a YouTube channel.



Leave a Reply

Your email address will not be published. Required fields are marked *