Electronic structure, optical and ferromagnetic properties of ZnO co-doped with Ag and Co according to first-principles calculations

Liu, Yajing; Hou, Qingyu; Sha, Shulin; Xu, Zhenming

doi:10.1016/j.vacuum.2019.109127

Cited by 21 publications

(7 citation statements)

References 62 publications

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“…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. Furthermore, the bandgap of Ag-doped ZnO was found to be lower than that of Cu-doped ZnO, which is reduced by −11.7% from the bandgap of pure ZnO.…”

Section: Resultsmentioning

confidence: 98%

“…Ag dopant was selected because of significantly improved luminescence properties of ZnO in the visible range (Zeferino et al , 2011; Kumari et al , 2020). Additionally, Ag dopant also has high solubility, large ion size and small orbital energy (Liu et al , 2020). Meanwhile, Cu dopant has lowered a 5%–10% bandgap value compared to pure ZnO (Chakraborty et al , 2015).…”

Section: Introductionmentioning

confidence: 99%

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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: Resultsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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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“…Meanwhile, the cell constants and volume changes in the Ga 30 MO 48 a/b/c and Ga 30 MH i O 48 a/b/c systems were subject to the combined influence of Coulomb force and ionic radius effect. The calculations showed that the cell constants and the volume V of the Ga 30 MO 48 a/b/c system increased compared with those of the Ga 32 O 48 system, because the radius of Li ion (0.6 Å) [ 43 ] is smaller than that of Ga ion (0.62 Å). [ 26 ] In addition, the radius of Na (0.95 Å) [ 44 ] and K ions (1.38 Å) [ 45 ] are larger than that of Ga ion.…”

Section: Results and Analysismentioning

confidence: 99%

“…As shown in Table 1, the Ga 32 O 48 cell constants of a = 12.531 Å and c = 5.904 Å coincided with the experimental values of a = 12.23 Å and c = 5.80 Å, [42] indicating that the calculation parameters chosen in the present article were set reasonably. Meanwhile, the cell constants and volume changes in the Ga 30 MO [33] 5.80 [33] ---- The calculations showed that the cell constants and the volume V of the Ga 30 MO 48 a/b/c system increased compared with those of the Ga 32 O 48 system, because the radius of Li ion (0.6 Å) [43] is smaller than that of Ga ion (0.62 Å). [26] In addition, the radius of Na (0.95 Å) [44] and K ions (1.38 Å) [45] are larger than that of Ga ion.…”

Section: Model Construction and Calculation Methodsmentioning

confidence: 99%

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

Bai,

Hou,

et al. 2023

Physica Status Solidi (b)

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Under vacuum environment, an H interstitial must exist when Ga2O3 is prepared by organometallic chemical vapor deposition. However, few first‐principles systematic studies have been conducted on the influences of point vacancies (VGa, Hi) on the photocatalytic performance and magnetism of Ga2O3:(Li or Na or K) systems, and VGa is a challenge in experiments. Therefore, the first‐principles generalized gradient approximation GGA + U theory is adopted in this study. A first‐principles study is conducted on the formation energy (E f), photocatalytic performance, and magnetism of Ga30MO48 (M = Li or Na or K) and Ga30MHiO48 systems. In the results, it is shown that under Ga‐poor conditions, the Ga30MO48 and Ga30MHiO48 systems are structurally stable and prone to doping. The Ga30MHiO48 system has lower E f, more structural stability, and easier doping than the Ga30MO48 system. The Ga30KO48 system exhibits magnetism, mainly generated by the O1−‐2p spin‐polarized wandering electrons near VGa. The spin‐polarized O2−‐2p and Ga‐4s states near VGa contribute to the hybrid coupling double‐exchange interaction. Moreover, the visible spectrum of the Ga30LiHiO48 system exhibits a significant redshift, a relatively high carrier activity, carrier separation, and relative maximum lifetime. It is relatively best as a photocatalyst.

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“…The known research works are devoted to the investigation of the magnetic properties of ZnO:Ag supercell structures and nanoparticle systems. In experimental work [12] the authors found that Agdoped ZnO thin films show room-temperature ferromagnetism. Feng et al [13] reported a firstprinciples study of the electronic properties of single-walled (8,0) ZnO:Ag nanotubes using a Generalized Gradient Approximation (GGA) implementing the WIEN2K simulation program package.…”

Section: Introductionmentioning

confidence: 99%

Ferromagnetism in silver-doped single-walled zinc oxide nanotubes

Jafarova,

Jafarova

2024

J. Phys.: Conf. Ser.

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In this paper, the electronic and magnetic properties of single-walled ZnO:Ag nanotubes with a chirality of (6,0) were investigated. Ab initio simulations were carried out using Atomistic ToolKit computer code implementing density functional theory within the local spin density approximation. To obtain an accurate energy band gap for related systems, we used the Hubbard U semiempirical corrections. The introduction of the Ag atom into the ZnO nanotube structure changes the electronic structure, the energy gap decreases with the silver concentration. The calculated value of total magnetic moments of the Ag-doped single-walled ZnO NT system is 1.0 μB. Our results predict that Ag-doped ZnO NT can be a potential candidate for optoelectronic and spintronic devices.

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Electronic structure, optical and ferromagnetic properties of ZnO co-doped with Ag and Co according to first-principles calculations

Cited by 21 publications

References 62 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

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

Ferromagnetism in silver-doped single-walled zinc oxide nanotubes

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Electronic structure, optical and ferromagnetic properties of ZnO co-doped with Ag and Co according to first-principles calculations

Cited by 21 publications

References 62 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

First‐Principles Study of the Influences of Point Vacancies (VGa, Hi) on the Photocatalytic and Magnetic Performance of Ga2O3:Li/Na/K Systems

Ferromagnetism in silver-doped single-walled zinc oxide nanotubes

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First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems