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




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