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Defect influence on the electronic and magnetic properties of silver-doped (6,0) single-walled ZnO nanotubes: a first-principles study

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Abstract

We investigated the electronic and magnetic properties of pure and defected single-wall (6,0) chiral ZnO nanotubes. In a consecutive DFT-LSDA+U electronic structure simulation, influence on the nature and origin of ferromagnetism (FM) are studied for an Ag-doped single-walled ZnO nanotube system. The configurations with zinc host atoms replaced by silver atoms are p-type materials. For the Ag-doped ZnO nanotube (ZnONT) configurations, the energy gap decreases with the impurity concentration. The total energy calculations for Ag-doped ZnONT systems show the stability of the ferromagnetic phase. In the case of Ag do** and with Zn vacancy, the wide energy gap decrease and the total magnetic moment of this system increase by ~ 2 µB compared with the free vacancy case. From first-principles calculations, it shows that ZnO:Ag NT systems are semi-magnetic ferromagnetic materials, and it is a promising candidate for spintronics device applications.

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Authors and Affiliations

  1. Azerbaijan State Oil and Industry University, Baku, Azerbaijan

    Vusala Nabi Jafarova

  2. Mircea cel Batran Naval Academy, Constanta, Romania

    Ionut Cristian Scurtu

  3. Constanta Maritime University, Constanta, Romania

    Costel Stanca, Nicoleta Acomi & Gabriel Raicu

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  1. Vusala Nabi Jafarova
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  2. Ionut Cristian Scurtu
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  3. Costel Stanca
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  4. Nicoleta Acomi
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  5. Gabriel Raicu
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Correspondence to Vusala Nabi Jafarova.

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Jafarova, V.N., Scurtu, I.C., Stanca, C. et al. Defect influence on the electronic and magnetic properties of silver-doped (6,0) single-walled ZnO nanotubes: a first-principles study. Indian J Phys 98, 2335–2346 (2024). https://doi.org/10.1007/s12648-023-03044-9

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