2015/12/07 by E. S. Skordas, Efthimios S. Skordas, Skordas, Efthimios S.
Engineering · Materials Science · Physics and Astronomy · #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Dots Synthesis And Properties #Spectroscopy and Quantum Chemical Studies #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1512.09373
16 pages, 1 figure, 3 tables. It has been accepted for publication in Materials Science in Semiconductor Processing
arxiv created 2015/12/07 · openalex publication_date 2015/12/07 · arxiv updated 2016/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide semiconductors' alloys PbSxSe1-x, PbSxTe1-x and PbSexTe1-x. These density functional calculations led to the determination of structural, electronic and optical properties, including the values of lattice constants and bulk moduli as a function of composition. Here, we investigate the latter properties, but by employing a thermodynamical model which has been suggested for the formation and migration of defects in solids including several recent applications in semiconductors. The following crucial difference emerges when comparing the present results with those deduced by density functional calculations: Among the alloys studied, GGA calculations identify that PbSxTe1-x exhibits the most evident non-linear variation of the bulk modulus versus the composition, while according to the thermodynamical model such an evident non-linear behavior -and maybe somewhat stronger- is also expected for PbSexTe1-x. A tentative origin of this diversity is discussed.