ZnS (Wurtzite) – DFT Study

Crystal Structure:

ZnS (Wurtzite)


CIF Source:
Ulrich F, Zachariasen W H
Zeitschrift fur Kristallographie 62 (1925) 260-273
Ueber die kristallstruktur des alpha- und beta-CdS, sowie des wurtzits
Locality: synthetic
_database_code_amcsd 0010493

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

Powder XRD pattern simulation of ZnS (wurtzite)

Simulation 1: GGA

Pseudopotential Used:

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

Wavefunction Energy Cutoff: 43 Ry
Charge Density Energy Cutoff: 473 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                    -337.89838640
30                   -338.63846151
35                   -338.77517997
40                   -338.78951530
43                   -338.78996329
45                   -338.79066397


Optimized Coordinates and Lattice Parameters:


3.844996        0.000007       0.000000
-1.922492       3.329854       -0.000001
0.000001       -0.000001       6.299811


Zn       -0.000009       2.219920       0.000630
Zn       1.922494       1.109974       3.150536
S        -0.000007       2.219920       2.361798
S        1.922493       1.109972       5.511704


Bandstructure of ZnS (wurtzite) along high symmetry points

highest occupied, lowest unoccupied level (ev):        5.5547              7.6264

Band-gap: 2.0717 eV

Density of States(DOS):

Density of states of ZnS (wurtzite)

Input Files:

Input files ZnS wurtzite Quantum Espresso


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




PhD researcher at Friedrich-Schiller University Jena, Germany. I'm a physicist specializing in computational material science. I write efficient codes for simulating light-matter interactions at atomic scales. I like to develop Physics, DFT and Machine Learning 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.
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