Comparative first principles study of ZnO doped with group III elements

Khuili, M.; Fazouan, N.; Makarim, Hassna Abou El; Halani, Ghizlane El; Atmani, El Houssine

doi:10.1016/j.jallcom.2016.06.294

Cited by 56 publications

(18 citation statements)

References 42 publications

(36 reference statements)

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“…This value does agree with the experimental value which is 1.9 Å [25] and with other theoretical values which are 1.86 Å as reported by Tu et al [26] and 1.9 Å found by Topsakal et al [27]. It should be noted that this bond length is shorter than that of bulk ZnO which is 1.98 Å [28]. Also, the angles formed by the oxygen and zinc atoms in the nanosheet structure are coplanar and equal to 120˚showing the sp 2 hybridization.…”

Section: Structural Propertiessupporting

confidence: 90%

Improvement of optical properties of Mg doped ZnO by nanostructuring for applications in optoelectronics

Khuili

Fazouan²,

Makarim

et al. 2020

Mater. Res. Express

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We have studied the structural, optical, electronic and electrical properties of pure and Mg doped ZnO nanosheets compared to bulk ZnO, using the Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The calculated band structure, total and partial densities of states show that the ZnO nanosheet have a large band gap than the other found in the bulk ZnO, which increases with increasing concentration of Mg. The absorption coefficient and optical transmittance show a red-shift after doping ZnO, whereas, the reflectivity and electrical conductivity are reduced. These good optical properties of ZnO nanosheets make it promising in optoelectronic devices, especially in solar cell application. IntroductionDue to their applications in various optoelectronic devices, zinc oxide crystallized in three-dimensional (3D) structures is one of the most transparent oxides studied experimentally and theoretically in recent years. Actually, the successful development of two-dimensional (2D) nanostructures, such as MoS 2 /MoSe 2 is crucially important for their applications in multifunctional integrated photonics and optoelectronics devices [1-3]. Also, ZnO nanosheet [4, 5] as well as BN boron nitride and graphene [6], has a great importance for the construction of devices at the nanoscale. These nanomaterial's can be used in energy storage or conversion [7], photocatalysis [8,9], data storage, and optoelectronics [10] due to the effects of their small thickness and their high surface area/volume ratio. Various methods, such as the carbothermic reduction process [11], magnetron sputtering [12], physical vapor transport (PVT) [13], electrodeposition [4] and pulsed laser ablation [14], have been used to elaborate a few layers nanostructured of ZnO like graphene.Recently, ZnO nanosheets have been developed on a substrate of Pd (111) confirming the possibility of obtaining honeycomb structure like grapheme. However, the synthesis of a monolayer having atoms in the same plane like graphene, has not been performed experimentally. The study of such structure will facilitate the study of other structures, for instance: ZnO nanotubes (1D) by winding, ZnO fullerene (0D) by enveloping, and bulk ZnO (3D) by stacking [15].The optical, magnetic, mechanical and electrical properties of the bulk ZnO are very different from 2D, 1D and 0D ZnO due to the quantum confinement resulting from the reduction of their dimensions. In the following, we will cite some theoretical work around ZnO-2D. For example Thanayut et al [16], showed that pure ZnO-2D gap energy decreases by applying tensile or pressure stresses, using ab-initio methods. This later is employed by Haneen Ali Rashed to the stability and electronic properties of Si-doped ZnO nanosheet, their results demonstrate that the gap decreases with the increase in number of Si dopant atoms in ZnO nanosheet and the substitutional silicon atoms on oxygen sites lightly prefer to occupy nearest neighbor sites of zinc [17]. While, Chang-Wen et al [18],...

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Section: Structural Propertiessupporting

confidence: 90%

Improvement of optical properties of Mg doped ZnO by nanostructuring for applications in optoelectronics

Khuili

Fazouan²,

Makarim

et al. 2020

Mater. Res. Express

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“…23,24 The pair separation, r, can be estimated as (3/ 4pN A ) 1/3 , where N A z 2.53 Â 10 19 cm À3 for m-NZO, the last term of eqn (2) is $140 meV. Therefore, the value of E A is estimated to be $161 meV, 25 in good agreement with the calculation data 165 meV in Fig. 6(d).…”

supporting

confidence: 77%

Fabrication of p-ZnO:Na/n-ZnO:Na homojunction by surface pulsed laser irradiation

Yang

Liu

et al. 2017

RSC Adv.

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An ingenious method of preparation of ZnO homojunctions for on-chip integration purposes is proposed, by local multiple pulse laser irradiating (MPLI) ZnO:Na film (NZO). The importance of this method lies in realization of p-and n-ZnO using only one kind of dopant (Na element) with a single layer of NZO film.The p-NZO as prepared by pulsed laser deposition (PLD) easily changes to n type after a couple of hours. However, more than $150 times MPLI with laser fluence of 60 mJ cm À2 can be used to efficiently control the Na dopants to occupy the substitutional (NaZn) sites to realize a more stable p-NZO. The low temperature (6 K) PL spectra of the p-NZO at excitation power of 6 mW and the first principle calculation show that the acceptor energy level is $161 meV. The current-voltage (I-V) curve of the p-n NZO homojunction fabricated by local MPLI shows good rectifying behavior, with turn on voltage at $2.47 V under forward bias voltage and reverse breakdown voltage bias $11.22 V. This convenient p-n junction technique could be used to simplify and improve controllability and accuracy of fabrication of microchip electronic devices.

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“…In addition to Al doping, Ga is also used for doping ZnO. Khuili et al [16] gave a computational result in 2016 that electrical conductivity of the Al-doped ZnO and Ga-doped ZnO shows larger values than that of the pure ZnO.…”

Section: Introductionmentioning

confidence: 99%

The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

Sikam

Moontragoon

Ikonić

et al. 2019

Applied Surface Science

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ZnO is widely studied for several applications such as a photocatalyst, a working electrode for dye-sensitized solar cells and for thermoelectric devices. This work studies the effect of an increase in the number of carriers by doping ZnO with Al and Ga. The 6.25 mol% of Al-doped ZnO, 6.25 mol% of Ga-doped ZnO, and 12.5 mol% of (Al, Ga) co-doped ZnO nanoparticles were prepared using combustion method. The prepared samples were then characterized by X-ray diffraction, transmission electron microscope, energy-dispersive X-ray spectroscopy and UV-visible spectroscopy techniques. Moreover, density functional theory (DFT) was also employed for computational studies of Al and Ga doped ZnO. Optimized structures, density of states (DOS) and band structures of these materials were calculated using Vienna Ab initio Simulation Package code. From this study, Al and Ga are found to play an important role in morphology and optical properties of the ZnO, changing the band gap and Fermi level of ZnO. Then, the prepared samples were characterised for their thermoelectric properties, and modelling of thermoelectric properties of ZnO, Al-doped ZnO, Ga-doped ZnO and (Al, Ga)-co doped ZnO was performed using BoltzTraP code. Furthermore, the Seebeck coefficient, electrical conductivity, relaxation time, electronic thermal conductivity and power factor were studied. The experimental and computational results are pointing in the same direction, that the thermoelectric properties of the ZnO are changed by doping: the semiconducting ZnO transforms into metallic ZnO when doped with Al and Ga. This leads to ZnO showing new thermoelectric properties, in particular the Ga-doped ZnO and (Al, Ga)-co doped ZnO: they provide high electrical conductivity and power factor. Therefore, it is expected that these good properties might promote the ZnO to be a potential candidate for applications, especially in high efficiency thermoelectric devices.

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Comparative first principles study of ZnO doped with group III elements

Cited by 56 publications

References 42 publications

Improvement of optical properties of Mg doped ZnO by nanostructuring for applications in optoelectronics

Improvement of optical properties of Mg doped ZnO by nanostructuring for applications in optoelectronics

Fabrication of p-ZnO:Na/n-ZnO:Na homojunction by surface pulsed laser irradiation

The study of structural, morphological and optical properties of (Al, Ga)-doped ZnO: DFT and experimental approaches

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