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Author:

Hanif, Anam (Hanif, Anam.) | Aldaghfag, Shatha A. (Aldaghfag, Shatha A..) | Aziz, Asima (Aziz, Asima.) | Yaseen, Muhammad (Yaseen, Muhammad.) | Murtaza, Adil (Murtaza, Adil.)

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SCIE EI Scopus Web of Science

Abstract:

The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides (DPOs) have been examined by density functional theory (DFT). Structural, elastic, electronic, thermoelectric (TE), and optical characteristics are computed by utilizing the full-potential linearized augmented plane wave method (FP-LAPW). It is probed that Sr2LaNbO6 and Sr2LuNbO6 are semiconductors with direct band gap (E-g) of 4.02 and 3.7 eV, respectively at the Gamma symmetry points. To ensure the structure's stability, the Goldschmidt tolerance factor (tau) and the enthalpy of formation energy ( increment E) are determined. Shear modulus (G), poisson's ratio (chi), elastic coefficient (C-ij), anisotropy (A), bulk moduli (B), young's modulus (Y), and pughratio (B/G) are computed. Furthermore, thermoelectric (TE) features such as seebeck coefficient (S), figure of merit (ZT), electrical conductivity (sigma), power factor (PF), and thermal conductivity (K) are determined by using BoltzTrap code. The estimated values of ZT reveal that Sr2LuNbO6 is a more promising material for TE applications. Optical characteristics such as absorption coefficient alpha(omega), dielectric constant epsilon(omega), optical conductivity sigma(omega), refractive index n(omega), and reflectivity R(omega) are also calculated. Computation indicated that Sr2XNbO6 (X = La, Lu) are promising materials for TE and optoelectronics applications in the UV region.

Keyword:

double perovskite compounds electronic characteristics semiconductor thermoelectric features

Author Community:

  • [ 1 ] [Hanif, Anam]Univ Agr Faisalabad, Dept Phys, Spin Optoelect & Ferro Thermoelect SOFT Mat & Dev, Faisalabad 38040, Pakistan
  • [ 2 ] [Aziz, Asima]Univ Agr Faisalabad, Dept Phys, Spin Optoelect & Ferro Thermoelect SOFT Mat & Dev, Faisalabad 38040, Pakistan
  • [ 3 ] [Yaseen, Muhammad]Univ Agr Faisalabad, Dept Phys, Spin Optoelect & Ferro Thermoelect SOFT Mat & Dev, Faisalabad 38040, Pakistan
  • [ 4 ] [Aldaghfag, Shatha A.]Princess Nourah Bint Abdulrahman Univ, Coll Sci, Dept Phys, Riyadh, Saudi Arabia
  • [ 5 ] [Murtaza, Adil]Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, MOE Key Lab Nonequilibrium Synth & Modulat Conden, Sch Phys, Xian, Peoples R China

Reprint Author's Address:

  • [Yaseen, M.]Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Pakistan;;

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Source :

INTERNATIONAL JOURNAL OF ENERGY RESEARCH

ISSN: 0363-907X

Year: 2022

Issue: 8

Volume: 46

Page: 10633-10643

5 . 1 6 4

JCR@2020

ESI Discipline: ENGINEERING;

ESI HC Threshold:7

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 57

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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