Electronic structure and hot carrier relaxation in ⟨001⟩ anatase TiO<sub>2</sub>nanowire

Huang, Shuping; Kilin, Dmitri S.

doi:10.1080/00268976.2013.854932

Cited by 16 publications

(9 citation statements)

References 49 publications

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“…As expected, the NAC between adjacent states (e.g., the subdiagonals) is larger than the couplings between energetically distant electronic states. This trend is consistent with the notion that the magnitude of NAC between two states is inversely proportional to the energy gap between them. , Comparing the average NAC between the HOMO and LUMO states in SiR- and GeR-based heterostructures, we observe larger magnitudes in the latter. The average NAC between HOMO and LUMO states is 0.04 meV in SiH/a-TiO 2 and 0.26 meV in SiH/r-TiO 2 , whereas it increases to 0.54 meV in GeH/a-TiO 2 and 3.00 meV in GeH/r-TiO 2 .…”

Section: Resultssupporting

confidence: 91%

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO₂ and GeR/TiO₂ (R = H, Me) as Promising Photocatalysts

Nijamudheen

Akimov

2017

J. Phys. Chem. C

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The electronic structure and excited-state dynamics of heterojunctions composed of 2D silicane and germanane-based materials (SiR, GeR; R = H, Me) and anatase or rutile isomorphs of TiO2 are investigated. Our calculations reveal a high tunability of the band gaps of these heterostructures: 2.28 eV in SiH/a-TiO2 to 0.16 eV in GeMe/r-TiO2. Nonadiabatic molecular dynamic (NA-MD) simulations suggest that electron–hole recombination in SiH/a-TiO2, SiH/r-TiO2, and GeH/a-TiO2 occurs within 46.0, 3.6, and 1.2 ns, respectively, which is notably slower than in other analogous materials. The methylation of Si or Ge monolayers and the use of rutile polymorphs increase the nonadiabatic coupling and accelerate the recombination. A simple accelerated NA-MD method is devised in this work to evaluate the time scales for extremely slow dynamics of excited states. On the contrary to the electron–hole recombination, “hot” electrons are found to thermalize within a picosecond time scale, whereas some hot holes thermalize notably slower, on the order of 20.5 ps in SiH/a-TiO2 and 65.3 ps in GeH/a-TiO2. High tunability of the band gaps, suitable electron and hole localization, and long recombination time scales suggest that SiH/a-TiO2, SiH/r-TiO2, and GeH/a-TiO2 heterostructures may be promising candidates for photocatalytic applications.

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Section: Resultssupporting

confidence: 91%

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO₂ and GeR/TiO₂ (R = H, Me) as Promising Photocatalysts

Nijamudheen

Akimov

2017

J. Phys. Chem. C

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“…Figure shows the anatase TiO 2 belonged to the tetragonal crystal system with the I 4 1 / amd space group. The calculated crystal parameters of the unit bulk anatase TiO 2 are a = b = 3.803 Å and c = 9.694 Å, which closely agree with both the experimental values of a = b = 3.785 Å, c = 9.514 Å, and previous theoretical calculation results. , For pure anatase TiO 2 , the calculated lengths of Ti–O bonds vertical to z -axis are 1.95 Å and those parallel to the z -axis are 2.00 Å. We used a supercell Ti 32 O 64 simulating the S-doped anatase TiO 2 system by substituting one O atom with one S atom.…”

Section: Resultssupporting

confidence: 83%

Sulfur-Doped Anatase TiO₂ as an Anode for High-Performance Sodium-Ion Batteries

Zhang

Luo

Huang

et al. 2019

ACS Appl. Energy Mater.

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Sulfur-doped anatase TiO2 was prepared through a calcination conversion route for the first time. The grain size of TiO2 with S-doping obviously decreased after S-doping, manifesting that the introduction of S species could inhibit the crystal growth. Applied as an anode material for sodium-ion batteries, this material exhibited an impressive specific capacity of 174.4 mA h g–1 at a high current density of 10 C after 10 000 cycles. The remarkable performance results from the unique crystal structure of anatase TiO2 with bidirectional pore channels for sodium-ion intercalation, and S-doped TiO2 could increase the electronic conductivity, as well as enlarge the channel structure. Furthermore, density functional theory calculations manifested that the S-doping increases the volume of the lattice slightly, leading to the ease of insertion for sodium ions into anatase TiO2 and a reduced band gap with higher electronic conductivity. Therefore, S-doped TiO2 showed high reversible capacities and excellent long-term cycling performance.

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“…13 That report followed our initial discovery that Co(II) ions could attach directly to the surface of oleylamine stabilized rod-shape brookite TiO 2 nanocrystals, and that the material exhibited an increase in turnover frequency for the degradation of 5,8-dihydroxy-1,4-naphthoquinone under visible light irradiation in comparison to nanocrystals without Co(II) ions. 14 Our experimental investigations have a parallel theoretical project to understand the electronic structure and dynamics of photogenerated charge-carriers in anatase TiO 2 nanomaterials 15,16 doped with metal ions on the surface. [17][18][19][20][21] In these systems, the frontier electronic orbitals are localized on the transition metal dopant ions.…”

Section: Introductionmentioning

confidence: 99%

X-ray photoelectron spectroscopy of transition metal ions attached to the surface of rod-shape anatase TiO2 nanocrystals

Sathe

Peck

Balasanthiran

et al. 2014

Inorganica Chimica Acta

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X-ray photoelectron spectra were obtained for a series of M-TiO 2 samples in which transition metal ions are directly attached to the surface of anatase TiO 2 nanocrystals. The samples were prepared using CrCl 3 .nH 2 O, MnCl 2 .nH 2 O, FeCl 2 .nH 2 O, CoCl 2 .nH 2 O, NiCl 2 .nH 2 O, and CuCl 2 .nH 2 O as metal sources. We observed spontaneous air oxidation of the metal for the Mn-TiO 2 and Fe-TiO 2 samples as indicated by rapid color changes. X-ray photoelectron spectroscopy (XPS) data confirms the oxidation states of the metals Cr, Co, and Ni are unchanged from the precursor, Mn and Fe are oxidized, and Cu is in a more reduced state. The reduction of Cu likely arises during the XPS experimenta phenomenon well-documented in the literature; whereas UV-visible data of the Cu-TiO 2 dispersions are consistent with Cu 2+ .

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Electronic structure and hot carrier relaxation in ⟨001⟩ anatase TiO₂nanowire

Cited by 16 publications

References 49 publications

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO₂ and GeR/TiO₂ (R = H, Me) as Promising Photocatalysts

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO₂ and GeR/TiO₂ (R = H, Me) as Promising Photocatalysts

Sulfur-Doped Anatase TiO₂ as an Anode for High-Performance Sodium-Ion Batteries

X-ray photoelectron spectroscopy of transition metal ions attached to the surface of rod-shape anatase TiO2 nanocrystals

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Electronic structure and hot carrier relaxation in ⟨001⟩ anatase TiO2nanowire

Cited by 16 publications

References 49 publications

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts

Sulfur-Doped Anatase TiO2 as an Anode for High-Performance Sodium-Ion Batteries

X-ray photoelectron spectroscopy of transition metal ions attached to the surface of rod-shape anatase TiO2 nanocrystals

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Electronic structure and hot carrier relaxation in ⟨001⟩ anatase TiO₂nanowire

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO₂ and GeR/TiO₂ (R = H, Me) as Promising Photocatalysts

Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO₂ and GeR/TiO₂ (R = H, Me) as Promising Photocatalysts

Sulfur-Doped Anatase TiO₂ as an Anode for High-Performance Sodium-Ion Batteries