CdSe (Wurtzite) – DFT Study

Crystal Structure:

CdSe (wurtzite)

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CIF Source:
Wyckoff, R. W. G.
Second edition. Interscience Publishers, New York, New York Note: wurtzite structure
Crystal Structures, 1963, 1, 85-237

http://www.crystallography.net/cod/9008863.html

Simulated Powder XRD using VESTA:

X-Ray Wavelength: 1.54059 Angstrom

CdSe (Wurtzite) Powder XRD Pattern

Simulation 1: GGA

Pseudopotential Used:
Cd.pbe-n-rrkjus_psl.1.0.0.UPF
Se.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                   -241.96956752
30                   -242.52844859
35                   -242.58862583
37                   -242.58993027
40                   -242.58994385

Optimized Coordinates and Lattice Parameters:

CELL_PARAMETERS {angstrom}

4.379085                   0.000000                   -0.000001
-2.189542                   3.792398                   0.000001
-0.000001                    0.000001                    7.145460

ATOMIC_POSITIONS {angstrom}

Cd                   -0.000009                   2.528285                   0.032351
Cd                   2.189531                   1.264152                    3.605080
Se                    -0.000013                    2.528286                   2.718652
Se                    2.189532                   1.264155                    6.291382

Bandstructure:

Bandstructure of CdSe (wurtzite) along high-symmetry points

highest occupied, lowest unoccupied level (ev):         4.6761   5.2267

Band-gap = 0.5506 eV

Density of States(DOS):

Density of States of CdSe (Wurtzite)

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

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