Theoretical insight into magnetic and thermoelectric properties of Au doped ZnO compounds using density functional theory

Guojian Li, Hassan Ahmoum, Shan Liu, Shiying Liu, Mohd Sukor Su'ait, Mourad Boughrara, Mohamed Kerouad, Qiang Wang

Research output: Contribution to journalArticle

Abstract

Position of impurities at point defects of a compound have an important role in determine the physical or chemical properties of semiconductor materials. Hence, an accurate and efficient theoretical tool is needed in order to have a deep understanding and logic explanation for the physical phenomenon observed. Therefore, first principles calculation was used to investigate the effect of impurities position at point defects of Au atom in the ZnO semiconductor material on thermoelectric and magnetic performance. In this work, density functional theory based on the generalized-gradient-approximation (GGA) and the Boltzmann transport theory have been used to calculate the structural, electronic, magnetic and thermoelectric properties of Au doped ZnO at different point defect's position (interstitial and substitutional). The obtained results give a hexagonal wurtzite structure with the space group of P63mc and the formation energy at the interstitial model indicated 0.2331 eV lower rather than the substitution model. This indicated more stable structure at the interstitial sites with n-type degenerated semiconductor characteristic and behaves as a diamagnetic material with highest electronic thermal conductivity. Whereas, the substitution of Zn by Au produces p-type semiconductor characteristics with the presence of magnetism properties (0.916 μ b of total magnetic moment) and enhance the electrical conductivity properties. The Seebeck coefficient obtained is in excellent accord with the experimental data of Au doped ZnO. The result shows that Au doped ZnO can be used in the thermoelectric power generated in magnetic tunnel junction (MTJ) applications.

Original languageEnglish
Pages (from-to)67-74
Number of pages8
JournalPhysica B: Condensed Matter
Volume562
DOIs
Publication statusPublished - 1 Jun 2019

Fingerprint

Density functional theory
Point defects
Semiconductor materials
density functional theory
magnetic properties
point defects
interstitials
Diamagnetic materials
Substitution reactions
Impurities
Seebeck coefficient
Tunnel junctions
substitutes
Thermoelectric power
Magnetism
Magnetic moments
impurities
p-type semiconductors
n-type semiconductors
Chemical properties

Keywords

  • Diluted magnetic semiconductors
  • First principles calculation
  • Precious metals
  • Thermoelectric
  • ZnO

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

Cite this

Theoretical insight into magnetic and thermoelectric properties of Au doped ZnO compounds using density functional theory. / Li, Guojian; Ahmoum, Hassan; Liu, Shan; Liu, Shiying; Su'ait, Mohd Sukor; Boughrara, Mourad; Kerouad, Mohamed; Wang, Qiang.

In: Physica B: Condensed Matter, Vol. 562, 01.06.2019, p. 67-74.

Research output: Contribution to journalArticle

Li, Guojian ; Ahmoum, Hassan ; Liu, Shan ; Liu, Shiying ; Su'ait, Mohd Sukor ; Boughrara, Mourad ; Kerouad, Mohamed ; Wang, Qiang. / Theoretical insight into magnetic and thermoelectric properties of Au doped ZnO compounds using density functional theory. In: Physica B: Condensed Matter. 2019 ; Vol. 562. pp. 67-74.
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