Ab initio study on the electronic, optical and electrical properties of Ti-, Sn- and Zr-doped ZnO

Slassi, Amine; Lakouari, N.; Ziat, Younes; Zarhri, Zakaryaa; Lamrani, A. Fakhim; Hlil, E.K.; Benyoussef, A.

doi:10.1016/j.ssc.2015.06.010

Cited by 21 publications

(9 citation statements)

References 30 publications

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“…[ 62 ] The 72 atoms ZnO supercell was chosen for the Zr dopant study because it provides a small Madelung potential of 0.036 eV, implying a small charge–charge self‐interaction error for the Zr‐doped ZnO. [ 63–68 ]…”

Section: Methodsmentioning

confidence: 99%

High‐Efficiency Nonfullerene Organic Solar Cells Enabled by Atomic Layer Deposited Zirconium‐Doped Zinc Oxide

et al. 2020

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Organic solar cells (OSCs) are promising photovoltaic devices and zinc oxide (ZnO) is a commonly used electron transport layer (ETL) in OSCs. However, the conventional spin-coating ZnO layer is currently limiting its efficiency potential. Herein, it is shown for the first time that atomic layer deposition (ALD), which allows for controlled thin film growth with atomic-scale control, can effectively be used to optimize the ZnO for nonfullerene OSCs. First, density functional theory (DFT) calculations are discussed to show the impact of doping ZnO with zirconium (Zr) on its density of states and detail the synthesis of Zr doped ZnO films by ALD using a supercycle approach. A 2.4% Zr concentration is found to be optimal in terms of optoelectronic properties and sufficiently low defect density. The champion efficiency of 14.7% for a PM6:N3-based nonfullerene OSC with Zr-doped ZnO ETL are obtained, which is %1% absolute higher compared to a device with an undoped ZnO ETL. This improvement is attributed to a lower series resistance, a suppressed surface recombination, and an enhanced current extraction resulting from the Zr-doped ZnO. This work demonstrates the potential of atomic-scale engineering afforded by ALD towards achieving the ultimate efficiency of OSCs.

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Section: Methodsmentioning

confidence: 99%

High‐Efficiency Nonfullerene Organic Solar Cells Enabled by Atomic Layer Deposited Zirconium‐Doped Zinc Oxide

et al. 2020

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“…where Sn atoms substitute the Zn sites in ZnO lattice and dispense two extra electrons to the conduction band. The conductivity enhancement after doping might also due to the contribution of extrinsic impurity states around ZnO Fermi level [64]. Theoretically, the addition of increased Sn dopants to ZnO increases the concentrations of free carriers.…”

Section: Conductivity and Resistivity Measurementmentioning

confidence: 99%

Modulation of Sn concentration in ZnO nanorod array: intensification on the conductivity and humidity sensing properties

Ismail

Mamat

Banu

et al. 2018

J Mater Sci: Mater Electron

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Tin (Sn)-doped zinc oxide (ZnO) nanorod arrays (TZO) were synthesized onto aluminum-doped ZnO-coated glass substrate via a facile sonicated sol-gel immersion method for humidity sensor applications. These nanorod arrays were grown at different Sn concentrations ranging from 0.6 to 3 at.%. X-ray diffraction patterns showed that the deposited TZO arrays exhibited a wurtzite structure. The stress/strain condition of the ZnO film metamorphosed from tensile strain/compressive stress to compressive strain/tensile stress when the Sn concentrations increased. Results indicated that 1 at.% Sn doping of TZO, which has the lowest tensile stress of 0.14 GPa, generated the highest conductivity of 1.31 S cm −1 . In addition, 1 at.% Sn doping of TZO possessed superior sensitivity to a humidity of 3.36. These results revealed that the optimum performance of a humidity-sensing device can be obtained mainly by controlling the amount of extrinsic element in a ZnO film.

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“…For instance, Wang et al (2008) examined the structural, optical and electrical properties of zirconiumdoped zinc oxide and found that the electronic structure calculations display that when Zr substitute Zn into ZnO, the Fermi-level shifts to the conduction band, and there are excess electrons in this band, which may be a possible enhancement of the electrical conductivity in Zr doped ZnO film (Wang et al, 2008). In the same context, an ab initio study showed that the calculated electrical conductivities of Zr doped ZnO exhibit desirable values which makes this doped oxide attractive for transparent conducting oxide applications (Slassi et al, 2015). On the other hand, other materials were doped with Zr element especially NiO binary oxide which achieved high dielectric constant and low dielectric loss (Mohamed et al, 2016).…”

Section: Introductionmentioning

confidence: 96%

Electric Conduction Mechanisms Study within Zr Doped Mn₃O₄ Hausmannite Thin Films through an Oxidation Process in Air

Saïd

Boughalmi

Inoubli

et al. 2017

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In this work further optical and electrical investigations of pure and Zr doped Mn 3 O 4 (from 0 up to 20 at.%) thin films as a function of frequency. First, the refractive index, the extinction coefficient and the dielectric constants in terms of Zr content are reached from transmittance and reflectance data. The dispersion of the refractive index is discussed by means of Cauchy model and Wemple and DiDomenico single oscillator models. By exploiting these results, it was possible to estimate the plasma pulse ω p , the relaxation time τ and the dielectric constant ε ∞ . Second, we have performed original ac and dc conductivity studies inspired from Jonscher model and Arrhenius law. These studies helped establishing significant correlation between temperature, activation energy and Zr content. From the spectroscopy impedance analysis, we investigated the frequency relaxation phenomenon and hopping mechanisms of such thin films. Moreover, a special emphasis has been putted on the effect of the oxidation in air of hausmannite thin films to form Mn 2 O 3 ones at 350°C. This intrigue phenomenon which occurred at such temperature is discussed along with this electrical study. Finally, all results have been discussed in terms of the thermal activation energies which were determined with two methods for both undoped and Zr doped Mn 3 O 4 thin films in two temperature ranges.

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Ab initio study on the electronic, optical and electrical properties of Ti-, Sn- and Zr-doped ZnO

Cited by 21 publications

References 30 publications

High‐Efficiency Nonfullerene Organic Solar Cells Enabled by Atomic Layer Deposited Zirconium‐Doped Zinc Oxide

High‐Efficiency Nonfullerene Organic Solar Cells Enabled by Atomic Layer Deposited Zirconium‐Doped Zinc Oxide

Modulation of Sn concentration in ZnO nanorod array: intensification on the conductivity and humidity sensing properties

Electric Conduction Mechanisms Study within Zr Doped Mn₃O₄ Hausmannite Thin Films through an Oxidation Process in Air

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Ab initio study on the electronic, optical and electrical properties of Ti-, Sn- and Zr-doped ZnO

Cited by 21 publications

References 30 publications

High‐Efficiency Nonfullerene Organic Solar Cells Enabled by Atomic Layer Deposited Zirconium‐Doped Zinc Oxide

High‐Efficiency Nonfullerene Organic Solar Cells Enabled by Atomic Layer Deposited Zirconium‐Doped Zinc Oxide

Modulation of Sn concentration in ZnO nanorod array: intensification on the conductivity and humidity sensing properties

Electric Conduction Mechanisms Study within Zr Doped Mn3O4 Hausmannite Thin Films through an Oxidation Process in Air

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Electric Conduction Mechanisms Study within Zr Doped Mn₃O₄ Hausmannite Thin Films through an Oxidation Process in Air