First-principles assessment of hole transport in pure and Li-doped NiO

Alidoust, Nima; Carter, Emily A.

doi:10.1039/c5cp03429a

Cited by 21 publications

(36 citation statements)

References 54 publications

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“…10 −13 S cm −1 ) . However, the conductivity can be effectively enhanced by intentionally doping extrinsic monovalent atoms like Li or increasing the concentration of Ni 3+ ions . NiO also showd electrochromic properties and is mainly used as anode electrochromic materials along with WO 3 at the cathode .…”

Section: Discovery and Synthesis Of Hole‐transporting (P‐type) Oxidesmentioning

confidence: 99%

Recent Developments in p‐Type Oxide Semiconductor Materials and Devices

et al. 2016

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The development of transparent p-type oxide semiconductors with good performance could be a true enabler for a variety of applications, where transparency, power efficiency and more circuit complexity are needed. Such applications include transparent electronics, displays, sensors, photovoltaics, memristors, and electrochromics. Hence, we review recent developments in materials and devices based on p-type oxide semiconductors, including ternary Cu-bearing oxides, binary copper oxides, tin monoxide, spinel oxides and nickel oxides. The crystal and electronic structures of these materials are reviewed, along with approaches to enhance valence band dispersion to reduce effective mass and increase mobility.Strategies to reduce the interfacial defects, off state current, and material instability are discussed. Furthermore, we show that promising progress has been made in the performance of various type of devices based on p-type oxides. For example, transparent oxide-based p-n junction diodes have experienced significantly improved performance, where rectification ratios >10 7 have been achieved. The performances of thin-film transistors and inverters have also been modestly improved. For example, thin-film transistors with field-effect mobilities exceeding 5 cm 2 V -1 s -1 have been reported. In addition, several innovative approaches were developed to fabricate transparent complementary metal oxide semiconductor (CMOS) 2 devices. These approaches include novel device fabrication schemes and utilization of surface chemistry effects, resulting in good inverter gains (as high as 120 has been demonstrated).Some progress has also been made in reducing the interfacial defects and off state currents using capping layers, high quality dielectrics and surface treatments. Resistive memory devices and hole transport layer in optoelectronic devices, mostly based on nickel oxide, have made decent progress. Transparent ferroelectric memory devices comprising p-type oxides have also been reported recently showing good hole mobilities (~3.3 cm 2 V -1 s -1 ) and good retention characteristics. This even includes multistate memory devices that show good stability. Nanoscale (e.g. nanowire) devices have now been reported using p-type oxides and do show performance improvements at scaled device geometry. New process developments have been reported, and some p-type oxides can now be deposited using atomic layer deposition and chemical routes, with promising performances. However, despite these recent developments, p-type oxides still lag in performance behind the n-type counterparts, which have entered volume production in the display market. The recent successes along with the hurdles that stand in the way of commercial success of p-type oxide semiconductors are presented in this review.

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Section: Discovery and Synthesis Of Hole‐transporting (P‐type) Oxidesmentioning

confidence: 99%

Recent Developments in p‐Type Oxide Semiconductor Materials and Devices

et al. 2016

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“…Doping can play an important role in adjusting the electrical properties of semiconducting materials and improving the charge transport properties . Here, we report a high‐efficiency and stable QLED using solution‐processed NiO films as hole injection layer.…”

Section: Introductionmentioning

confidence: 99%

High‐Efficiency and Stable Quantum Dot Light‐Emitting Diodes Enabled by a Solution‐Processed Metal‐Doped Nickel Oxide Hole Injection Interfacial Layer

Cao

Wang

Shen

et al. 2017

Adv Funct Materials

116

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Stabilization is one critical issue that needs to be improved for future application of colloidal quantum dot (QD)‐based light‐emitting diodes (QLEDs). This study reports highly efficient and stable QLEDs based on solution‐processsed, metal‐doped nickel oxide films as hole injection layer (HIL). Several kinds of metal dopants (Li, Mg, and Cu) are introduced to improve the hole injection capability of NiO films. The resulting device with Cu:NiO HIL exhibits superior performance compared to the state‐of‐the‐art poly(3,4‐ethylenedioxythiophene):poly(styrene‐sulfonate) (PEDOT:PSS)‐based QLEDs, with a maximum current efficiency and external quantum efficiency of 45.7 cd A−1 and 10.5%, respectively. These are the highest values reported so far for QLEDs with PEDOT:PSS‐free normal structure. Meanwhile, the resulting QLED shows a half‐life time of 87 h at an initial luminance of 5000 cd m−2, almost fourfold longer than that of the PEDOT:PSS‐based device.

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“…The default “Berny algorithm” developed by Bernhard Schlegel was used for all the atomic structure optimizations [38,40]. The more reliable quadratically convergent SCF procedure was used.…”

Section: Methods and Computational Protocolmentioning

confidence: 99%

Practical Cluster Models for a Layered β-NiOOH Material

Butera

Toroker

2017

Materials

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Due to the high oxygen evolution reaction (OER) activity, stability, and abundance of NiOx materials, they are found to be promising catalysts, competitive with expensive metal oxides such as IrO2 and RuO2. From a theoretical point of view, studies reported in the literature so far are mostly based on density functional theory using periodic slab models for the bulk and surface of β-NiOOH, one of the active NiOx phases. However, cluster models are a valid method to investigate many aspects about structure, charge carrier transport properties, and OER activity of β-NiOOH. Hence, here we present new cluster models for the surface of β-NiOOH, where the oxygen atoms are bonded to Mg effective core potentials (ECPs) mimicking neighboring atom cores. This cluster embedding procedure is superior to saturating the cluster with hydrogen atoms, and to using other atomic ECPs for β-NiOOH. We find that layered materials such as β-NiOOH are more vulnerable to geometrical rupture and therefore a cluster approach requires additional care in choosing the embedding approach. We evaluated the models by using them to calculate the energy required for water adsorption and deprotonation, which are essential ingredients for OER. Specifically, our results agree with previous slab models that the first deprotonation reaction step requires a large amount of energy. In addition, we find that water and hydroxyl groups have high adsorption energy and therefore the first deprotonation step is limiting the reaction efficiency.

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First-principles assessment of hole transport in pure and Li-doped NiO

Cited by 21 publications

References 54 publications

Recent Developments in p‐Type Oxide Semiconductor Materials and Devices

Recent Developments in p‐Type Oxide Semiconductor Materials and Devices

High‐Efficiency and Stable Quantum Dot Light‐Emitting Diodes Enabled by a Solution‐Processed Metal‐Doped Nickel Oxide Hole Injection Interfacial Layer

Practical Cluster Models for a Layered β-NiOOH Material

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