An insight of Mg doped ZnO thin films: A comparative experimental and first-principle investigations

Hussain, Fayyaz; Imran, Muhammad; Khalil, R.M. Arif; Niaz, Niaz Ahmad; Rana, Anwar Manzoor; Sattar, Muhammad Atif; Ismail, Muhammad; Majid, Abdul; Kim, Sungjun; Iqbal, Faisal; Javid, Muhammad Arshad; Saeed, Sadaf; Sattar, Abdul

doi:10.1016/j.physe.2019.113658

Cited by 25 publications

(8 citation statements)

References 51 publications

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“…The larger value of bulk modulus than shear modulus exhibits the material difficulty to change its shape than length. Higher values of young modulus reveal that material is stiffer 58 . Cauchy pressure ( C p ) with a negative value for all the studied compounds indicate brittle nature except K 3 OI that has a positive value, showing its ductile nature.…”

Section: Resultsmentioning

confidence: 93%

“…Higher values of young modulus reveal that material is stiffer. 58 Cauchy pressure (C p ) with a negative value for all the studied compounds indicate brittle nature except K 3 OI that has a positive value, showing its ductile nature. The increased negative values for Li 3 OI, Na 3 OCl, and Na 3 OBr prove their strength for the brittle character, however, K 3 OI is found to exhibit comparable strength for ductile behavior.…”

Section: Mechanical Propertiesmentioning

confidence: 97%

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The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

et al. 2020

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Summary We present a comparative study on the structural, electronic, elastic, and thermoelectric properties of the cubic inverse‐perovskites A3OX (where A = Li, Na, K and X = Cl, Br, I) by density functional theory (DFT). The cohesive, formation, and elastic properties analysis indicates that all studied materials are chemically, thermodynamically, and mechanically stable. Electronic properties reveal that all the inverse A3OX perovskite are direct bandgap semiconductors except Li3OCl and Li3OBr with ionic nature which is confirmed by electron localization function (ELF) analysis. We have also calculated Debye temperature (ΘD) and Grüneisen parameter (γ) to determine the lattice thermal conductivity for all the A3OX materials. Furthermore, thermoelectric (TE) properties are explored by calculating the Seebeck coefficient (S), electronic thermal conductivity, power factor (PF), electrical conductivity (σ/τ), lattice thermal conductivity, and ZT value. Our investigated A3OX inverse‐perovskites provide a fertile base that can improve the overall TE performance for TE applications and green energy production.

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Section: Resultsmentioning

confidence: 93%

Section: Mechanical Propertiesmentioning

confidence: 97%

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

et al. 2020

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“…Transmittance (%) The widening of the optical band gap could be ascribed to the difference in electronegativity between Zn +2 and Mg +2 ions [40][41][42]. In similar study, Al-Ghamdi [43] reported this correlation between the optical band gap energy and the electronegativity in his work about amorphous Se96−xTe4Agx thin films.…”

Section: Xrd Analysismentioning

confidence: 80%

Optoelectronic and Birefringence Properties of Weakly Mg Doped ZnO Thin films Prepared By Spray Pyrolysis.

Bouachibaa¹,

Mammeri

Bouabellou

et al. 2021

Preprint

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MgxZn1−xO thin films were deposited on glass substrate with x varied between 0.01 and 0.05 by spray pyrolysis at a temperature of 450 °C. The structural investigation showed that all thin films had ZnO wurtzite structure with a preferred (002) orientation. The gap energy was calculated using Tauc’s plot and it decreased over the Mg content by 0.07 eV. The charge carriers’ density dropped by an order of 105 as Mg content increased whereas the resistivity and the mobility increased. SEM observations revealed a significant difference between undoped and doped thin films. A 632.8 nm laser source prism coupler revealed 2 optical modes for every thin film in each Transverse Electric and Transverse Magnetic mode, the birefringence of the Mg doped films was positive. Both ordinary and extraordinary refractive indexes were found to decrease as the Mg content increased. Great intention has been paid to the relation between the refractive, charge carriers density and the optical band gap.

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“…Al‐doped ZnO has been the most commonly used material including in Si solar cells for its application as a transparent conductive oxide and as an ETL. [ 40–42 ] Other dopants, such as Mg, [ 43 ] Ni, [ 44 ] B, [ 45,46 ] Co, [ 47 ] Zr, [ 48,49 ] Ge, [ 50 ] Hf, [ 51 ] Sn [ 52 ] have also been investigated. Among these dopants, Zr 4+ (0.84 Å) has the comparable ionic size to Zn 2+ (0.74 Å) and the ability to donate two electrons with minimum lattice distortion into the ZnO host lattice.…”

Section: Introductionmentioning

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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An insight of Mg doped ZnO thin films: A comparative experimental and first-principle investigations

Cited by 25 publications

References 51 publications

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

Optoelectronic and Birefringence Properties of Weakly Mg Doped ZnO Thin films Prepared By Spray Pyrolysis.

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

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An insight of Mg doped ZnO thin films: A comparative experimental and first-principle investigations

Cited by 25 publications

References 51 publications

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A 3 OX: A comparative first‐principles study

Optoelectronic and Birefringence Properties of Weakly Mg Doped ZnO Thin films Prepared By Spray Pyrolysis.

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

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The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study

The structural stability, lattice dynamics, electronic, thermophysical, and mechanical properties of the inverse perovskites A ₃ OX: A comparative first‐principles study