Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO

Lv, Ying-bo; Dai, Ying; Yang, Kesong; Zhang, Zhenkui; Wei, Wei; Guo, Meng; Huang, Baibiao

doi:10.1016/j.physb.2011.07.029

Cited by 6 publications

(4 citation statements)

References 58 publications

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“…Highly conductive ZnO films used as TCOs can be realized via doping by aluminum [3], and gallium [4][5][6][7], but also using group IV elements such as silicon and germanium (Ge) [8]. Ge is of particular interest, since embedded nanoparticles of elemental Ge and several of its oxide forms are semiconducting with a size-dependent tunability [9], while the unprecipitated Ge remains as donor on substitutional site in the ZnO matrix [10,11]. For Ge concentrations below 14%-15%, trigonal Zn 2 GeO 4 is in thermodynamic equilibrium with ZnO [12].…”

Section: Introductionmentioning

confidence: 99%

Structural and optical properties of individual Zn₂GeO₄ particles embedded in ZnO

et al. 2019

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Functionalizing transparent conducting oxides (TCOs) is an intriguing approach to expand the tunability and operation of optoelectronic devices. For example, forming nanoparticles that act as quantum wells or barriers in zinc oxide (ZnO), one of the main TCOs today, may expand its optical and electronic tunability. In this work, 800 keV Ge ions have been implanted at a dose of 1 × 1016 cm−2 into crystalline ZnO. After annealing at 1000 °C embedded disk-shaped particles with diameters up to 100 nm are formed. Scanning transmission electron microscopy shows that these are particles of the trigonal Zn2GeO4 phase. The particles are terminated by atomically sharp facets of the type {11 0}, and the interface between the matrix and particles is decorated with misfit dislocations in order to accommodate the lattice mismatch between the two crystals. Electron energy loss spectroscopy has been employed to measure the band gap of individual nanoparticles, showing an onset of band-to-band transitions at 5.03 ± 0.02 eV. This work illustrates the advantages of using STEM characterization methods, where information of structure, growth, and properties can be directly obtained.

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Section: Introductionmentioning

confidence: 99%

Structural and optical properties of individual Zn₂GeO₄ particles embedded in ZnO

et al. 2019

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“…9 Density functional theory has recently been used to explore the electrical and structural properties of ZnO:Ge. 10 The model predicts that the Ge 4s states make a significant contribution to the free carrier concentration and that there is a critical concentration where the doped ZnO reaches a maximum conductivity. However, the model also forecasts that there will be a tendency for the Ge atoms to cluster at high doping concentrations.…”

Section: Introductionmentioning

confidence: 99%

Atomic layer deposition of germanium-doped zinc oxide films with tuneable ultraviolet emission

et al. 2012

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“…In these investigations, the local-density approximation (LDA) and generalised gradient approximation (GGA) functionalism have been used. It is known that the LDA and GGA functionals are insufficient to explain accurately the electronic properties of ZnO [13]. These functionals are underestimated the electronic band gap energy of ZnO, misplaced the energy levels for the Zinc (Zn)-3d states and overestimated the crystal-field splitting energy [14].…”

Section: Introductionmentioning

confidence: 99%

Investigation of electronic and optical properties of wurtzite MgZnO using GGA + U formalism

Ibrahem

Narin

Li̇şesi̇vdi̇n

et al. 2019

Philosophical Magazine Letters

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In this study, the electronic and optical properties of wurtzite Mg x Zn 1−x O structures for different Mg mole fractions (x) are studied using Density Functional Theory (DFT). In calculations, the generalised gradient approximation (GGA + U) formalism is used with the Hubbard parameters (U) are applied to Zn-3d and O-2p electrons of ZnO. The calculated electronic band structures show that the band gap energies of the investigated structures increase linearly with increasing Mg mole fraction from 0 to 31.25% which is also quantitatively consistent with the previous experimental results. In addition, the electron effective masses of investigated Mg x Zn 1−x O structures are calculated. The electron effective masses of investigated structures show an increment linearly with increasing Mg mole fractions. The optical results show that the absorption edges of the structures move toward the higher energies region as the Mg mole fractions increase.

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Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO

Cited by 6 publications

References 58 publications

Structural and optical properties of individual Zn₂GeO₄ particles embedded in ZnO

Structural and optical properties of individual Zn₂GeO₄ particles embedded in ZnO

Atomic layer deposition of germanium-doped zinc oxide films with tuneable ultraviolet emission

Investigation of electronic and optical properties of wurtzite MgZnO using GGA + U formalism

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Density functional investigation of structural, electronic and optical properties of Ge-doped ZnO

Cited by 6 publications

References 58 publications

Structural and optical properties of individual Zn2GeO4 particles embedded in ZnO

Structural and optical properties of individual Zn2GeO4 particles embedded in ZnO

Atomic layer deposition of germanium-doped zinc oxide films with tuneable ultraviolet emission

Investigation of electronic and optical properties of wurtzite MgZnO using GGA + U formalism

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Structural and optical properties of individual Zn₂GeO₄ particles embedded in ZnO

Structural and optical properties of individual Zn₂GeO₄ particles embedded in ZnO