Electronic and optical properties of anatase TiO2 nanotubes

Hossain, Faruque M.; Evteev, Alexander V.; Belova, Irina V.; Nowotny, Janusz; Murch, Graeme E.

doi:10.1016/j.commatsci.2010.04.007

Cited by 45 publications

(49 citation statements)

References 29 publications

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“…The adsorption coefficient and reflectivity are shown in Figures 7 and 8. The theoretical researches show that the optical properties of TiO 2 nanotube are greatly affected by the structural characteristics and are sensitive to the calculation methods . The number and location of peaks varied as the changing of distance between nanotubes as shown in Figures 6–8.…”

Section: Resultsmentioning

confidence: 99%

Electronic Structure Controlling of Assembly and Optical Properties of TiO₂ Nanotube Arrays

Dai

Song

2016

ChemistrySelect

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First principles calculations are carried out to study the interaction between TiO2 nanotubes. Two type tubes, the (9, 0) and (0, 6) tubes, with different separations and arrangements are studied in detail. Interactions between ions from neighboring nanotubes and contact angle between tubes could greatly affect the stability of nanotube arrays. The (0, 6) nanotubes tend to contact with each other owing to the attracting interactions between Ti and O ions from different tubes, while the (9, 0) nanotubes prefer to distribute separately due to the repulsion between oxygen ions in neighboring nanotubes. The atomic configurations in contact zone and the electronic structures are further studied to clarify the controlling mechanisms of the stability of TiO2 nanotube arrays. Regulation of arrangement of TiO2 nanotube arrays bring diverse electronic and optical properties.

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Section: Resultsmentioning

confidence: 99%

Electronic Structure Controlling of Assembly and Optical Properties of TiO₂ Nanotube Arrays

Dai

Song

2016

ChemistrySelect

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“…[19,20,46] The anatase TiO 2 (101) surface has been demonstrated to favorably adsorb dye molecules and to accept photoinduced electrons from excited dye molecules, and therefore, constituted the slab used to construct the STNT photoanode model. [19,20,46] The anatase TiO 2 (101) surface has been demonstrated to favorably adsorb dye molecules and to accept photoinduced electrons from excited dye molecules, and therefore, constituted the slab used to construct the STNT photoanode model.…”

Section: Methodsmentioning

confidence: 99%

“…One-dimensional sandwich single-walled anatase TiO 2 nanotubes (STNTs) can be constructed by wrapping a two-dimensional anatase www.chemeurj.org TiO 2 sheet along specific directions, as reported previously. [19,20,46] The anatase TiO 2 (101) surface has been demonstrated to favorably adsorb dye molecules and to accept photoinduced electrons from excited dye molecules, and therefore, constituted the slab used to construct the STNT photoanode model. [29,32] Sandwich STNTA C H T U N G T R E N N U N G (m,0) was obtained by rolling up the (101) slab along the [101] direction.…”

Section: Methodsmentioning

confidence: 99%

Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO₂ Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

Dong

Zhao

et al. 2013

Chemistry A European J

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A unique one-dimensional (1D) sandwich single-walled TiO2 nanotube (STNT) is proposed as a photoanode nanomaterial with perfect morphology and large specific surface area. We have thoroughly examined the elementary photoelectronic processes occurring at the porphyrin dye/STNT hetero-interface in dye-sensitized solar cells (DSSCs) by theoretical simulation. It is desirable to investigate the interfacial photoelectronic processes to elucidate the electron transfer and transport mechanism in 1D STNT-based DSSCs. We have found that the photoexcitation and interfacial charge separation mechanism can be described as follows. A ground-state electron of the dye molecule (localized around the electron donor) is first promoted to the excited state (distributed electron donor), and then undergoes ultrafast injection into the conduction band of the STNT, leaving a hole around the oxidized dye. Significantly, the injected electron in the conduction band is transported along the STNT by means of Ti 3d (x2-y2) orbitals, offering a unidirectional electron pathway toward the electrode for massive collection without the observation of trap states. Our study not only provides theoretical guidelines for the modification of TiO2 nanotubes as a photoanode material, but also opens a new perspective for the development of a novel class of TiO2 nanotubes with high power-generation efficiency.

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“…Usually, the bonds normal to the axis of an armchair tube are elongated and the bonds along the axis direction are shortened for zigzag nanotubes [25][26][27][28]. Anatase TiO 2 is one of the three mineral forms of titanium dioxide, the other two being brookite and rutile.…”

Section: Molecular Physics 971mentioning

confidence: 99%

Theoretical study of the permeation of water through TiO₂nanotubes using molecular dynamics simulation

et al. 2011

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Electronic and optical properties of anatase TiO2 nanotubes

Cited by 45 publications

References 29 publications

Electronic Structure Controlling of Assembly and Optical Properties of TiO₂ Nanotube Arrays

Electronic Structure Controlling of Assembly and Optical Properties of TiO₂ Nanotube Arrays

Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO₂ Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

Theoretical study of the permeation of water through TiO₂nanotubes using molecular dynamics simulation

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Electronic and optical properties of anatase TiO2 nanotubes

Cited by 45 publications

References 29 publications

Electronic Structure Controlling of Assembly and Optical Properties of TiO2 Nanotube Arrays

Electronic Structure Controlling of Assembly and Optical Properties of TiO2 Nanotube Arrays

Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO2 Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

Theoretical study of the permeation of water through TiO2nanotubes using molecular dynamics simulation

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Product

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About

Electronic Structure Controlling of Assembly and Optical Properties of TiO₂ Nanotube Arrays

Electronic Structure Controlling of Assembly and Optical Properties of TiO₂ Nanotube Arrays

Elementary Photoelectronic Processes at a Porphyrin Dye/Single‐Walled TiO₂ Nanotube Hetero‐interface in Dye‐Sensitized Solar Cells: A First‐Principles Study

Theoretical study of the permeation of water through TiO₂nanotubes using molecular dynamics simulation