Tailoring the electronic structure of TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>by cation codoping from hybrid density functional theory calculations

Long, Run; English, Niall J.

doi:10.1103/physrevb.83.155209

Cited by 54 publications

(32 citation statements)

References 26 publications

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“…For undoped TiO 2 , the valence band (VB) and conduction band (CB) consist of mainly O 2p states and titanium (Ti) 3d states, respectively, and are 1.6 eV lower and 0.3-0.4 eV higher than the corresponding redox potential for water splitting [101]. However, this 3.2 eV band-gap of undoped TiO 2 completely prevents absorption in the visible spectrum, resulting in a low catalytic efficiency under a visible light illumination [101][102][103]. A desirable material should have a band-gap narrower than 2.0 eV, with the band-edges matching the redox potentials [104].…”

Section: Band-gap Engineering Of Tiomentioning

confidence: 97%

“…In the case of (Ta + Ga/In), fully compensated co-doping eliminates the intermediate defect band of Ti 3d that originates from local distortion [103]. In the case of (Mo + Zn/Cd/Mg/Ca), a defect band with mainly molybdenum (Mo) 4d component was reported to form, which is ∼0.4 eV below the CB [103,114]. The Zn 3d band is ∼0.1 eV above the VB [103].…”

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

“…In the case of (Mo + Zn/Cd/Mg/Ca), a defect band with mainly molybdenum (Mo) 4d component was reported to form, which is ∼0.4 eV below the CB [103,114]. The Zn 3d band is ∼0.1 eV above the VB [103]. Improved catalytic activity is expected owing to the increased density of states compared with the isolated defect band for transition, and owing to the elimination of recombination centers.…”

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

“…Other than the transition metal-anion co-doping scheme discussed above, Long et al [103,113,114] proposed co-doping of transition metal pairs with a complimentary valence for avoiding an isolated defect band, which exhibits inferior oxidative power and mobility [115]. Charge-compensated dopant pairs of (Mo + Zn/Cd), (Ta + Ga/In) [103] and (Mo/W + Mg/Ca) [114] were modeled by the formation of cation substitutional defects on the neighboring Ti sites.…”

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

“…Charge-compensated dopant pairs of (Mo + Zn/Cd), (Ta + Ga/In) [103] and (Mo/W + Mg/Ca) [114] were modeled by the formation of cation substitutional defects on the neighboring Ti sites. In the case of (Ta + Ga/In), fully compensated co-doping eliminates the intermediate defect band of Ti 3d that originates from local distortion [103]. In the case of (Mo + Zn/Cd/Mg/Ca), a defect band with mainly molybdenum (Mo) 4d component was reported to form, which is ∼0.4 eV below the CB [103,114].…”

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

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A brief review of co-doping

et al. 2016

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Dopants and defects are important in semiconductor and magnetic devices. Strategies for controlling doping and defects have been the focus of semiconductor physics research during the past decades and remain critical even today. Co-doping is a promising strategy that can be used for effectively tuning the dopant populations, electronic properties, and magnetic properties. It can enhance the solubility of dopants and improve the stability of desired defects. During the past 20 years, significant experimental and theoretical efforts have been devoted to studying the characteristics of co-doping. In this article, we first review the historical development of co-doping. Then, we review a variety of research performed on co-doping, based on the compensating nature of co-dopants. Finally, we review the effects of contamination and surfactants that can explain the general mechanisms of co-doping.

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Section: Band-gap Engineering Of Tiomentioning

confidence: 97%

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

Section: Band-gap Engineering Of Tiomentioning

confidence: 99%

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A brief review of co-doping

et al. 2016

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Electronic States in Pure and Doped Anatase TiO ₂ : A Theoretical Perspective

Valentin

Pacchioni

Selloni

2023

Handbook of Self‐Cleaning Surfaces and Materials

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Understanding the Electronic Structures of Graphene Quantum Dot Physisorption and Chemisorption onto the TiO₂ (110) Surface: A First‐Principles Calculation

Long

2013

ChemPhysChem

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We investigated the interfacial electronic structure and charge transfer properties of graphene quantum dot (GQD) physisorption and chemisorption on the TiO(2) (110) surface from density functional theory calculations. The simulations show that a slight charge transfer occurs in physisorption case while a significant charge transfer takes place in chemisorption configuration. We present a detailed comparison of the similarities and differences between the electronic structures. The similarities originate from the positive work function difference in both the physisorption and chemisorption configurations, which is able to drive electron transfer from GQD into TiO(2), leading to charge separation across the GQD-TiO(2) interface. The differences stem from the interaction between the GQD and TiO(2) substrate. For example, GQD bounds to TiO(2) surface through van der Waals interactions in the case of physisorption. In the chemisorption configuration, however, there exists strong covalent bonding between them. This leads to much more efficient charge separation for chemisorption than for physisorption. Furthermore, the GQD-TiO(2) composites show large band-gap narrowing that could extend the optical absorption edge into the visible-light region. This should imply that chemisorbed GQDs produce a composite with better photocatalytic and photovoltaic performance than composites formed through physisorption.

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Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations

Cited by 54 publications

References 26 publications

A brief review of co-doping

A brief review of co-doping

Electronic States in Pure and Doped Anatase TiO ₂ : A Theoretical Perspective

Understanding the Electronic Structures of Graphene Quantum Dot Physisorption and Chemisorption onto the TiO₂ (110) Surface: A First‐Principles Calculation

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Tailoring the electronic structure of TiO2by cation codoping from hybrid density functional theory calculations

Cited by 54 publications

References 26 publications

A brief review of co-doping

A brief review of co-doping

Electronic States in Pure and Doped Anatase TiO 2 : A Theoretical Perspective

Understanding the Electronic Structures of Graphene Quantum Dot Physisorption and Chemisorption onto the TiO2 (110) Surface: A First‐Principles Calculation

Contact Info

Product

Resources

About

Electronic States in Pure and Doped Anatase TiO ₂ : A Theoretical Perspective

Understanding the Electronic Structures of Graphene Quantum Dot Physisorption and Chemisorption onto the TiO₂ (110) Surface: A First‐Principles Calculation