CdS (Wurtzite) – DFT Study

Crystal Structure:

CdS (Wurtzite)


CIF Source:
Ulrich F, Zachariasen W
Zeitschrift fur Kristallographie 62 (1925) 260-273
Ueber die Kristallstruktur des alpha- und $-beta Cd S, sowie des
_cod_database_code 1011054
_database_code_amcsd 0017955

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

XRD Pattern Simulation of CdS (Wurtzite)

Simulation 1: GGA

Pseudopotential Used:

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

Wavefunction Energy Cutoff: 40 Ry
Charge Density Energy Cutoff: 440 Ry
k – mesh: 8x8x8
Run Type: GGA-PBE

Total Energy vs Cutoff:

Cutoff(Ry)       Total Energy(Ry)

25                      -242.21074772
30                     -242.76744591
35                     -242.82833344
40                     -242.82984026
42                     -242.83090181
45                     -242.83403075
50                     -242.83980923
55                     -242.84302578


Optimized Coordinates and Lattice Parameters:


4.201514      0.000007     0.000001
-2.100751     3.638607     -0.000001
0.000001     -0.000002     6.842562


Cd1     -0.000009     2.425756     6.838208
Cd1     2.100752     1.212894     3.416927
S1      -0.000008     2.425757     2.570314
S1       2.100752     1.212891     5.991596


Bandstructure along high symmetry points of CdS (Wurtzite)

highest occupied, lowest unoccupied level (ev):          4.9390      6.0375

Band-gap: 1.0985 eV

Density of States(DOS):

Total and projected density of states (DOS) of CdS Wurtzite

Input Files:

CdS (wurtzite) Input files for 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):
BURAI(for visualization and as a GUI for QE):
VESTA(for visualization and XRD simulations):

References and Resources

[wpedon id="7041" align="center"]

One thought on “CdS (Wurtzite) – DFT Study

  1. I am a research scholar from India and totally new to DFT. I work of fractal analysis of thin films. I am doing a study where I want to correlate fractal parameters and band structure of Lead doped Cadmium sulfide.
    I want to plot the band structure for Lead content of 0.5 and 0.75 in CdS.

    Can you kindly guide me on this. I have BURAI in my laptop.

    I shall be thankful to you.

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