PHASE STABILITY, ELECTRONIC AND OPTICAL BEHAVIOR OF PbS, PbSe AND PbTe COMPOUNDS
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Date
2018-02-05
Journal Title
Journal ISSN
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Publisher
University of Eloued جامعة الوادي
Abstract
Ab initio calculations based on density functional theory using the full potential linearized
augmented plane wave method (FP-LAPW) have been carried out to find the structural
stability of different crystallographic phases, the electronic and optical properties of PbS,
PbSe and PbTe compounds. The zinc blende (B3), rock salt (B1) and CsCl (B2). crystal
structures are considered and the exchange and correlation potential is treated by the
generalized-gradient approximation using the Perdew– Burke–Ernzerhof parameterization.
Moreover, the modified Becke-Johnson (mBJ) scheme is also applied to optimize the
corresponding potential for the band structure calculations. Results show that the rock salt
phase is the stable structure in the ground state adopted by PbS, PbTe and PbSe compounds.
Moreover, the band structure calculations reveal a semiconductor behavior for all the
compounds. The dielectric function, reflectivity, Refractive index and absorption coefficient
are calculated to investigate the optical properties.
Description
Séminaire National Sur Laser Solaire Et Matériaux ElOeued 5-6 Février 2018
Keywords
Ab initio, FP-LAPW, Structural stability, band structure and optical properties