A Study Of The Electronic Band Structure And Vibrational Properties Of The Chalcopyrite Cuals2
Journal Title: IOSR Journals (IOSR Journal of Electrical and Electronics Engineering) - Year 2018, Vol 13, Issue 5
Abstract
The electronic band structure of the ChalcopyriteCuAlS2and its vibrational properties using the pseudopotential method within density functional theory (DFT) and density functional perturbation theory (DFPT) frameworks respectively. LDA+U technique and the projector augmented wave (PAW) was used in for the electronic band structure calculations, while the norm-conserving pseudopotentials were used for the DFPT computations. The calculated results showed that CuAlS2 is a semiconductor with a wide band gap energy value of 3.13 eV. It was also discovered that the Γ to Z and Γto M transition are critical points in the structure of the material. The vibrational study reveal that CuAlS2might not be dynamically stable as a result of it yielding negative frequencies consistently,
Authors and Affiliations
Omehe N. N. , Otete I
Keywords
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