Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10406988 | Materials Science in Semiconductor Processing | 2013 | 8 Pages |
Abstract
In this work, we study the structural, electronic and optical properties of AgSbS2, using full-potential linearized augmented plane wave and the pseudopotential plane wave scheme in the frame of generalized gradient approximation. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Our results suggest a phase transition from AF-IIb phase to rocksalt (B1) phase under high pressure. The calculated band structure and density of states show that the material under load has an indirect energy band gap Xâ(LÐ) for AF-IIb phase (semiconductor) and a negative band gap Wâ(ÐX) for B1 phase (semimetal). The optical properties are analyzed and the origin of some peaks in the spectra is discussed. Besides, the dielectric function, refractive index and extinction coefficient for radiation up to 14Â eV have also been reported and discussed.
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Authors
Saadi Berri, D. Maouche, N. Bouarissa, Y. Medkour,