Band edge evolution of transparent 
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Wahila, Matthew J.; Lebens-Higgins, Zachary W.; Jackson, Adam J.; Scanlon, David O.; Lee, Tien‐Lin; Zhang, Jiaye; Zhang, Kelvin H. L.; Piper, Louis F. J.

doi:10.1103/physrevb.100.085126

Cited by 16 publications

(10 citation statements)

References 46 publications

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“…This is consistent with earlier hybrid functional calculations yielding 2.87 eV [9]. Scanlon et al [9] and Wahila et al [34] also noted that the crystal field splittings play a crucial role for the band edges in the spinel materials ZnM 2 O 4 (M = Co, Rh, and Ir), and are difficult to treat with previously employed exchange and correlation functionals. As a possible solution, they suggested adjusting the fraction α of Hartree-Fock exact exchange in hybrid functional calculations.…”

Section: Electronic and Optical Propertiessupporting

confidence: 87%

Structural, Electronic, and Optical Properties of p-Type Semiconductors Cu2O and ZnRh2O4: A Self-Consistent Hybrid Functional Investigation

Fritsch¹

2021

Electronic Materials

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The p-type semiconductors Cu2O and ZnRh2O4 have been under investigation for potential applications as transparent conducting oxides. Here, we re-evaluate their structural, electronic, and optical properties by means of first-principles calculations employing density functional theory and a recently introduced self-consistent hybrid functional approach. Therein, the predefined fraction α of Hartree–Fock exact exchange is determined self-consistently via the inverse of the dielectric constant ε∞. The structural, electronic, and optical properties will be discussed alongside experimental results, with a focus on possible technological applications.

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Section: Electronic and Optical Propertiessupporting

confidence: 87%

Structural, Electronic, and Optical Properties of p-Type Semiconductors Cu2O and ZnRh2O4: A Self-Consistent Hybrid Functional Investigation

Fritsch¹

2021

Electronic Materials

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“…In either structure, Ir is six-fold coordinated, and in both IrO 2 and Ir 2 O 3 the six neighbouring 13 The calculated DE for ZnIr 2 O 4 in the present study is well comparable with the recently obtained experimental data in ref. 55.…”

Section: Dft Atomic Structures Of Iridium-oxygen Complexes In Zno and Parent Compoundsmentioning

confidence: 99%

The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments

et al. 2021

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“…Therefore, the concept of CMVB has been applied to other transition metal oxides with "quasi-closed" shell configurations of nd 6 and 3d 3 . This leads to the identification of a new class of p-type oxide semiconductors such as ZnM 2 O 4 (M = Co, Rh, and Ir) spinel oxides [93] and Cr-based oxides. [94] Compared to layered Cu + -based materials, the spinel and Cr-based oxides have 3D lattice structures and are more compatible with the existing n-type materials.…”

Section: Modulation Of Vb By Hybridization Of O 2p With Filled D Orbitalsmentioning

confidence: 99%

Wide Bandgap Oxide Semiconductors: from Materials Physics to Optoelectronic Devices

et al. 2021

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over 80% in the visible light range. [2] ITO is widely used as essential transparent conducting electrodes in flat panel displays, touch screens, and solar cells. The global ITO market has an annual growth rate of 15% and is valued at 7 billion USD in 2019. In 2004, Nomura and Hosono et al. made great breakthrough in oxide thin film transistor (TFT) based on amorphous indium gallium zinc oxide (IGZO) grown at room temperature. [3] The amorphous IGZO showed an impressive mobility of 9 cm 2 V −1 s −1 , about 10 times of amorphous hydrogenated Si TFT which was used exclusively for displays at that time. Soon after Hosono's seminal work, IGZO TFT was commercialized by Sharp Corporation in 2012, and then rapidly expanded to mobile phones, tablets and laptops. [4] In 2019, the fifth generation IGZO TFT went to mass production, capable of driving large-area displays (85 in.) with ultrahigh 8 K resolution. [5] Moreover, oxide TFTs are also considered as the most promising transistors for next-generation curved, flexible, or even rollable electronics. [6] The great success of oxide semiconductors is underpinned by their unique electronic structure, amenability for n-type doping, as well as intrinsic stability. Oxide semiconductors have bandgap larger than 3 eV, enabling transparency in the visible spectrum. The conduction band (CB) of oxide semiconductors is typically composed of empty ns-orbitals (n ≥ 4) of heavy posttransition metals. The large, spherical ns-orbitals give rise to a high electron mobility even in amorphous phases, as well as high dopability for hosting a high density of electrons. Therefore, oxide semiconductors are amendable via doping to be a transparent semiconductor or a transparent conductor, depending on the purposes of device applications, e.g., TFT or ITO. However, there are two sides to every coin. The nature of electronic structure of oxide semiconductors also leads to the fundamental limitation of achieving p-type oxide semiconductors, which is exacerbated by the presence of a high background electron density arising from the formation of unintentional defects and impurities. [1a,7] The lack of p-type semiconductor significantly limits the great potential of oxide electronics. [7b] A high electron density and defect states cause detrimental effects on oxide TFT device performance, such as a high off-current, lower mobility, and instability issues. [8] In the past two decades, considerable research efforts have been made to understand the microscopic origin of defect states and background electrons Wide bandgap oxide semiconductors constitute a unique class of materials that combine properties of electrical conductivity and optical transparency. They are being widely used as key materials in optoelectronic device applications, including flat-panel displays, solar cells, OLED, and emerging flexible and transparent electronics. In this article, an up-to-date review on both the fundamental understanding of materials physics of oxide semiconductors, and recent research progress on design of new...

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Band edge evolution of transparent ZnM2IIIO4 ( MII

Cited by 16 publications

References 46 publications

Structural, Electronic, and Optical Properties of p-Type Semiconductors Cu2O and ZnRh2O4: A Self-Consistent Hybrid Functional Investigation

Structural, Electronic, and Optical Properties of p-Type Semiconductors Cu2O and ZnRh2O4: A Self-Consistent Hybrid Functional Investigation

The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments

Wide Bandgap Oxide Semiconductors: from Materials Physics to Optoelectronic Devices

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