Article

First-principles calculations for optical investigations of PbX (X = S, Te) compounds under quantum dots diameter effect

Y. Al-Douri,^a ^b H. Khachai,^c R. Khenata,^d ^e A. Bouhemadou^e ^f

^aInstitute of Nano Electronic Engineering, University Malaysia Perlis, Kangar, Perlis, Malaysia.

^bPhysics Department, Faculty of Science, University of Sidi-Bel-Abbes, 22000-Algeria.

^cLaboratoire d’Etude des Matériaux et Instrumentations optiques, Djilali Liabés University, 22000-Algeria.

^dLaboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 Mascara, Algérie.

^eDepartment of Physics and Astronomy, Faculty of Science, King Saud University, Riyadh 11451, Saudi Arabia.

^fLaboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif 1, 19000 Setif, Algeria.

Corresponding author: Y. Al-Douri (e-mail: yaldouri@yahoo. com).

Published on the web 22 July 2015.

Received March 2, 2015. Accepted June 30, 2015.

Canadian Journal of Physics, 2015, 93(12): 1490-1494, https://doi.org/10.1139/cjp-2015-0145

Abstract

The full potential-linearized augmented plane wave (FP-LAPW) method is implemented in WIEN2K code to calculate the indirect energy gap (Γ–X) using density functional theory. The Engel–Vosko generalized gradient approximation (EVGGA) and modified Becke–Johnson (mBJ) formalisms are used to optimize the corresponding potential for energetic transition and optical properties calculations of PbS and PbTe compounds as a function of quantum dot diameter and are used to test the validity of our model of quantum dot potential. The refractive index and optical dielectric constant are investigated to explore best applications for solar cells. The calculated results are in agreement with other experimental and theoretical data.

Keywords: quantum dot, lead chalcogenides, optical properties, refractive index, optical dielectric constant

PACS Nos.: 81.07.Ta, 74.70.Xa, 74.25.Gz, 78.20.Ci, 78.20.Ci

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