Effect of position and concentration of Li on ZnO physical properties: Density functional investigation

H. Ahmoum, M. Boughrara, Mohd Sukor Su'ait, M. Kerouad

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

In this paper, we study the effect of Li position on the physical properties of Li doped ZnO with different concentrations (6.25%, 12.5% and 18.75%), by using density functional theory and Boltzmann transport theory. In this work, two possible configurations of Li-doped ZnO are considered: substitution of Zn by Li atom (Li Zn ), and Li takes the interstitial position (Li i ). It is found found that the position and the concentration of Li play an important role in determining the suitable applications for Li doped ZnO. It is also shown that the obtained results are in good agreement with experimental studies.

Original languageEnglish
Pages (from-to)45-53
Number of pages9
JournalChemical Physics Letters
DOIs
Publication statusPublished - 16 Mar 2019

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Density functional theory
Substitution reactions
Physical properties
physical properties
Atoms
transport theory
interstitials
substitutes
density functional theory
configurations
atoms

Keywords

  • Electronic structure
  • First principles study
  • Interstitial
  • Li doped ZnO
  • Substitution

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Effect of position and concentration of Li on ZnO physical properties : Density functional investigation. / Ahmoum, H.; Boughrara, M.; Su'ait, Mohd Sukor; Kerouad, M.

In: Chemical Physics Letters, 16.03.2019, p. 45-53.

Research output: Contribution to journalArticle

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