First principles study of electronic and optical properties of magnesium based chalcogenides

A. Sajid; A. Afaq; G. Murtaza

doi:10.6122/CJP.51.316

First principles study of electronic and optical properties of magnesium based chalcogenides

A. Sajid, A. Afaq, G. Murtaza

Research output: Contribution to journal › Article › Research › peer-review

15 Citations (Scopus)

Abstract

The electronic and optical properties of MgS_xX_1-x (X =Se, Te), and MgSe_xTe_1-x (0 ≤ x ≤ 1) ternary alloys are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The direct band gap energies vary in the ranges 2.854-3.864 eV, 2.470-3.864 eV, and 2.470-2.854 eV for MgS_xSe_1-x, MgS_xTe_1-x, and MgSe_xTe_1-x, respectively. These band gaps show a closer agreement with the experimental observations than the calculations by Hassan and Amrani [J. Phys. Condens. Matter 19, 386234 (2007)] using the same potential. Dielectric constants of the alloys are found to vary inversely with dopant concentrations as well as band gaps. Concentration dependent optical conductivity and reflectivity of the same alloys are also discussed.

Original language	English
Pages (from-to)	316-327
Number of pages	12
Journal	Chinese Journal of Physics
Volume	51
Issue number	2
DOIs	https://doi.org/10.6122/CJP.51.316
Publication status	Published - 2013
Externally published	Yes

Access to Document

10.6122/CJP.51.316

Cite this

@article{a4b47b242f364757adb0c995ed50ffe0,

title = "First principles study of electronic and optical properties of magnesium based chalcogenides",

abstract = "The electronic and optical properties of MgSxX1-x (X =Se, Te), and MgSexTe1-x (0 ≤ x ≤ 1) ternary alloys are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The direct band gap energies vary in the ranges 2.854-3.864 eV, 2.470-3.864 eV, and 2.470-2.854 eV for MgSxSe1-x, MgSxTe1-x, and MgSexTe1-x, respectively. These band gaps show a closer agreement with the experimental observations than the calculations by Hassan and Amrani [J. Phys. Condens. Matter 19, 386234 (2007)] using the same potential. Dielectric constants of the alloys are found to vary inversely with dopant concentrations as well as band gaps. Concentration dependent optical conductivity and reflectivity of the same alloys are also discussed.",

author = "A. Sajid and A. Afaq and G. Murtaza",

year = "2013",

doi = "10.6122/CJP.51.316",

language = "English",

volume = "51",

pages = "316--327",

journal = "Chinese Journal of Physics",

issn = "0577-9073",

publisher = "Elsevier",

number = "2",

}

TY - JOUR

T1 - First principles study of electronic and optical properties of magnesium based chalcogenides

AU - Sajid, A.

AU - Afaq, A.

AU - Murtaza, G.

PY - 2013

Y1 - 2013

N2 - The electronic and optical properties of MgSxX1-x (X =Se, Te), and MgSexTe1-x (0 ≤ x ≤ 1) ternary alloys are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The direct band gap energies vary in the ranges 2.854-3.864 eV, 2.470-3.864 eV, and 2.470-2.854 eV for MgSxSe1-x, MgSxTe1-x, and MgSexTe1-x, respectively. These band gaps show a closer agreement with the experimental observations than the calculations by Hassan and Amrani [J. Phys. Condens. Matter 19, 386234 (2007)] using the same potential. Dielectric constants of the alloys are found to vary inversely with dopant concentrations as well as band gaps. Concentration dependent optical conductivity and reflectivity of the same alloys are also discussed.

AB - The electronic and optical properties of MgSxX1-x (X =Se, Te), and MgSexTe1-x (0 ≤ x ≤ 1) ternary alloys are investigated using the full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). The direct band gap energies vary in the ranges 2.854-3.864 eV, 2.470-3.864 eV, and 2.470-2.854 eV for MgSxSe1-x, MgSxTe1-x, and MgSexTe1-x, respectively. These band gaps show a closer agreement with the experimental observations than the calculations by Hassan and Amrani [J. Phys. Condens. Matter 19, 386234 (2007)] using the same potential. Dielectric constants of the alloys are found to vary inversely with dopant concentrations as well as band gaps. Concentration dependent optical conductivity and reflectivity of the same alloys are also discussed.

UR - http://www.scopus.com/inward/record.url?scp=84881497352&partnerID=8YFLogxK

U2 - 10.6122/CJP.51.316

DO - 10.6122/CJP.51.316

M3 - Article

AN - SCOPUS:84881497352

SN - 0577-9073

VL - 51

SP - 316

EP - 327

JO - Chinese Journal of Physics

JF - Chinese Journal of Physics

IS - 2

ER -

First principles study of electronic and optical properties of magnesium based chalcogenides

Abstract

Access to Document

Other files and links

Cite this