8-12 July 2013
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=13&confId=32"><font color=#ff0000>SAIP2013 PROCEEDINGS AVAILABLE</font></a>

Structural and electronic properties of chalcopyrite AlAgX2 and AlCuX2(X= S, Se, Te)

9 Jul 2013, 17:40
Poster Presentation Track A - Division for Condensed Matter Physics and Materials Poster1


Mr Guy Moise Dongho Nguimdo (University of the Witwatersrand)

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Abstract content <br> &nbsp; (Max 300 words)

A selection of ternary compounds AlAgX2 and AlCuX2 (X= S, Se, Te), that may be potential components
of solar cells were investigated. First principles Density Functional Theory (DFT) calculations for bulk
structural and electronic properties were performed with three different approximations for the exchange-
correlation energy.
1. The Generalized Gradient Approximation (GGA) by Perdew, Burke and Ernzerhof (PBE) [1].
2. The PBE DFT-D2 method of Grimme [2] which adds van der Walls interactions to PBE.
3. The vdW-DF2 approach of Langreth and Lundqvist [3] which includes van der Walls interactions
and an optimised version of PBE.
Results are given for the Equation of States (EOS), the optimized geometries, lattice constants, bulk
moduli, and its pressure derivatives, Density of States (DOS) and band structures. The formation en-
ergies, cohesive energies and elastics constant were used to predict the stability of the structures. We
compared our results with previous works and experimental data. Potential components for solar cells, candidates for further numerical investigation, were identified based on structural stability and electronic structure properties.

[1] John P. Perdew, Kieron Burke, Matthias Ernzerhof; Generalized Gradient Approximation Made Simple; Phys. Rev. Lett. 77, 3865 − 3868(1996).
[2] Stefan Grimme; Semiempirical GGA-type density functional constructed with a long-range dispersion
correction; Journal of Computational ChemistryVolume 27, Issue 15, pages 1787 − 1799, 30 November
[3] Kyuho Lee1, Eamonn D. Murray, Lingzhu Kong, Bengt I. Lundqvist and David C. Langreth; Higher-accuracy van der Waals density functional ; Phys. Rev. B 82, 081101(R)(2010).

Primary author

Mr Guy Moise Dongho Nguimdo (University of the Witwatersrand)

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