Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films (0≤x≤0.125)

Benrezgua, Elhadj; Deghfel, B.; Mahroug, Abdelhafid; Yaakob, Muhamad Kamil; Boukhari, Ammar; Amari, Rabie; Kheawhom, Soorathep; Mohamad, Ahmad Azmin

doi:10.1016/j.mssp.2021.106012

Cited by 7 publications

(1 citation statement)

References 53 publications

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“…The top valence band of Tm-doped ZnO remained stationary, whereas the bottom conduction band moved to a lower energy region in comparison to pure ZnO, as seen in Figure 2(b) and 2(c). The calculated bandgap of Ag- and Cu-doped ZnO is 2.970 eV and 3.294 eV, respectively, which agrees with other experimental reports (Benrezgua et al , 2021; Mishra et al , 2022). From the previous theoretical works (Wan et al , 2009; Liu et al , 2020), the value of bandgap Ag-doped ZnO was 2.80 eV and Cu-doped ZnO was 3.25 eV due to different computer code, functional and U p values applied to Ag 4 d state and Cu 3 d state.…”

Section: Resultssupporting

confidence: 90%

A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

Hamzah

Samat

Johari

et al. 2022

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Purpose The purpose of this paper is to investigate the structural, electronic and optical properties of pure zinc oxide (ZnO) and transition metal (Tm)-doped ZnO using Tm elements from silver (Ag) and copper (Cu) by a first-principles study based on density functional theory (DFT) as implemented in the pseudo-potential plane wave in CASTEP computer code. Design/methodology/approach The calculations based on the generalized gradient approximation for Perdew-Burke-Ernzerhof for solids with Hubbard U (GGA-PBEsol+U) were performed by applying Hubbard corrections Ud = 5 eV for Zn 3d state, Up = 9 eV for O 2p state, Ud = 6 eV for Ag 4d state and Ud = 9.5 eV for Cu 3d state. The crystal structure used in this calculation was hexagonal wurtzite ZnO with a space group of P63mc and supercell 2 × 2 × 2. Findings The total energy was calculated to determine the best position for Ag and Cu dopants. The band structures and density of states show that Tm-doped ZnO has a lower bandgaps value than pure ZnO because of impurity energy levels from Ag 4d and Cu 3d states. In addition, Ag-doped ZnO exhibits a remarkable enhancement in visible light absorption over pure ZnO and Cu-doped ZnO because of its lower energy region and extended wavelength spectrum. Originality/value The results of this paper are important for the basic understanding of the 3d and 4d Tm doping effect ZnO and have a wide range of applications in designing high-efficiency energy harvesting solar cells.

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Section: Resultssupporting

confidence: 90%

A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

Hamzah

Samat

Johari

et al. 2022

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show abstract

Coprecipitation synthesis of transition metal (Al, Mn, Cu, Ag) doped zinc oxide nanopowders: characterization, photocatalytic test, and comparison study

Amari,

Guellil,

Terchi

et al. 2023

J Aust Ceram Soc

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Synthesis and optimization strategies of nanostructured metal oxides for chemiresistive methanol sensors

et al. 2023

Ceramics International

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Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films (0≤x≤0.125)

Cited by 7 publications

References 53 publications

A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

A DFT+U study of structural, electronic and optical properties of Ag- and Cu-doped ZnO

Coprecipitation synthesis of transition metal (Al, Mn, Cu, Ag) doped zinc oxide nanopowders: characterization, photocatalytic test, and comparison study

Synthesis and optimization strategies of nanostructured metal oxides for chemiresistive methanol sensors

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