Ab Initio Calculations and Experimental Properties of CuAlGaTe for Photovoltaic Solar Cells.

Autor:	Benabdeslem, M., Sehli, H., Rahal, S., Benslim, N., Bechiri, L., Djekoun, A., Touam, T., Boujnah, M., El Kenz, A., Benyoussef, A., Portier, X.
Předmět:	PERFORMANCE of photovoltaic cells COPPER telluride ALUMINUM alloys GALLIUM alloys CHALCOPYRITE semiconductors ELECTRONIC band structure DENSITY functional theory
Zdroj:	Journal of Electronic Materials; Feb2016, Vol. 45 Issue 2, p1035-1040, 6p, 1 Black and White Photograph, 1 Diagram, 6 Graphs
Abstrakt:	Nanostructured chalcopyrite CuAlGaTe ( x = 0.25, 0.50, and 0.75) has been prepared by ball milling of Cu, Al, Ga, and Te precursors. Preliminary ab initio calculations of the main properties have been performed on the prototype chalcopyrite semiconductor CuAlGaTe. The simulation method used is based on the density functional theory within the framework of pseudo-potentials and plane waves. Band Structure calculations suggest that CuAlGaTe is a direct bandgap semiconductor having a band gap = 1.35 eV. In the experimental part, x-ray diffraction analysis revealed the presence of (112), (220)/(204), (312)/(116), and (400) reflections for all the milled powders characteristic of the chalcopyrite structure. A shift in peaks towards a higher value of 2 θ is observed with the increase in Al composition. With increasing Al content, it is found that the average crystallite size decreases whereas the bandgap energy increases from 1.34 eV to 1.51 eV. Compared with experimental data, calculated results by GGA-mBJ functional quantitatively agree with experimental data. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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