Structural and electronic properties of ni-doped ZnO in zinc-blende phase: A DFT investigations

Haq, Bakhtiar Ul; Ahmed, Razib; Afaq, A.; Shaari, A.; Zarshenas, Mohammad M.

doi:10.1063/1.4757437

Cited by 10 publications

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“…The Ni-doped ZnO was studied for its structural and electronic properties [25], magnetic properties and photoemission [26], and gas sensors [27]. The Mn-, Cu-and Co-doped (ZnO) 12 clusters were studied, and it was found that their band gaps decrease due to p-d hybridization orbitals of the dopant atom with the orbitals of the oxygen atom [28].…”

Section: Introductionmentioning

confidence: 99%

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

2015

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The optimized structures of the ZnO sodalite-like cages (ZnOSLs) doped by single metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Pd, Ag, Pt and Au) and single nonmetal atoms (B, C, N, Al, Si, P, Ga and Ge) were obtained using DFT/B3LYP method. The energetics and thermodynamic properties for doping processes of single metal atom to Zn V of the Zn vacancy defect ZnOSL surface, (ZnOSL ? Zn V ) and nonmetal atom to O V of the O vacancy defect ZnOSL surface, (ZnOSL ? O V ) were obtained. The binding abilities of transition metal dopants to Zn V of [ZnOSL ? Zn V ] and nonmetal dopants to O V of [ZnOSL ? O V ] surfaces are in orders: Crrespectively. Energy gaps and NBO partial charges for low-spin and high-spin states of metal and nonmetal-doped ZnOSLs and their analyses are reported. Graphical Abstract Keywords Low-spin Á High-spin state Á ZnO sodalite-like cage Á Metal doping Á Nonmetal doping Á DFT Á NBO Electronic supplementary material The online version of this article (

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Section: Introductionmentioning

confidence: 99%

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

2015

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“…Empirical and compu-tational studies in varied contexts, e.g. Ma et al [21], Haq et al [22], Ho et al [18], etc, suggest that doping creates valleys/subbands such that applied őeld causes differential carrier mobilities, in line with the RWH mechanism in forward bias [23], or quantum mechanical tunneling at low reverse biases. The degree of doping must be kept below a level that degenerates the band gap into a near-metallic character.…”

Section: Introductionmentioning

confidence: 96%

“…The current density then continues to increase with the applied őeld. Haq et al [22] calculated the spin-polarized density of states (DOS) for 25%Ni doped ZnO and showed that the interplay of the electron states in Zn, Ni, and O is highly dependent on the applied energy. At lower energies, the peaks in the DOS arise from the Zn 3d and O 2p electron states.…”

Section: Introductionmentioning

confidence: 99%

Light and bias-induced room temperature negative differential conductance in Ni-doped ZnO/p-Si Schottky photodiodes for quantum optical applications

Ocaya

Orman

Al‐Sehemi

et al. 2023

Preprint

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We present evidence for the existence of bias and illumination-driven negative differential conductance (NDC) in Ni-doped aluminium/p-Silicon Schottky diodes. We suggest the Ridley–Watkins–Hilsum (RWH) mechanism as a possible explanation of the origin of this NDC. The NDC is dependent on the bias, doping level, and illumination. The dark currents do not show NDC regions, implying that it is a bias and illumination-dependent effect. We use surface plots to visually enhance the parametric trends in the output data. The resultant devices show excellent performance characteristics in both the photoconductive and the photovoltaic modes. The recently reported series resistance compensated method was applied to the I-V characteristics to extract the parameters of the diodes. The results show that Ni doping achieves NDC in reverse bias, between -1.5V to -0.5V, but only at certain doping levels in forward bias. The open circuit voltages of the devices in solar cell mode ranged from 0.03V to 0.6V.

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“…Empirical and computational studies in varied contexts, e.g. Ma et al [21] , Haq et al [22] , Ho et al [18] , etc, suggest that doping creates valleys/subbands such that applied field causes differential carrier mobilities, in line with the RWH mechanism in forward bias [23] , or quantum mechanical tunneling at low reverse biases. The degree of doping must be kept below a level that degenerates the band gap into a near-metallic character.…”

Section: Introductionmentioning

confidence: 99%

“…The current density then continues to increase with the applied field. Haq et al [22] calculated the density of states of ZnO doped with up to 25% Ni. They found that the interplay of the electron states in Zn, Ni, and O is highly dependent on the applied energy.…”

Section: Introductionmentioning

confidence: 99%

Bias and illumination-dependent room temperature negative differential conductance in Ni-doped ZnO/p-Si Schottky photodiodes for quantum optics applications

Ocaya

Orman

Al‐Sehemi

et al. 2023

Heliyon

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Structural and electronic properties of ni-doped ZnO in zinc-blende phase: A DFT investigations

Cited by 10 publications

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DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

Light and bias-induced room temperature negative differential conductance in Ni-doped ZnO/p-Si Schottky photodiodes for quantum optical applications

Bias and illumination-dependent room temperature negative differential conductance in Ni-doped ZnO/p-Si Schottky photodiodes for quantum optics applications

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