Range-separated hybrid exchange-correlation functional analyses of anatase TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>doped with W, N, S, W/N, or W/S

Çelik, Veysel; Mete, Ersen

doi:10.1103/physrevb.86.205112

Cited by 52 publications

(38 citation statements)

References 64 publications

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“…To examine the relative stability of S-doped anatase TiO 2 for various defective models, the dopant formation energies were calculated using the following formula: [50] Table 2 It is noted that the dopant formation energy decreased with the increase of S doping concentration from 1.04 to 2.78 at.%. But, the dopant formation energy increased again at 4.17 at.%.…”

Section: Formation Energymentioning

confidence: 99%

Combination study of DFT calculation and experiment for photocatalytic properties of S-doped anatase TiO2

Liu

Zhou

Yang

et al. 2014

Applied Surface Science

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Section: Formation Energymentioning

confidence: 99%

Combination study of DFT calculation and experiment for photocatalytic properties of S-doped anatase TiO2

Liu

Zhou

Yang

et al. 2014

Applied Surface Science

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“…The electronic properties of substitutional N at O sites (N O ) has been confirmed by several reports4533. The conductivity of a semiconductor depends not only on the thermodynamic transition levels of donor and acceptors, but also on their formation energies.…”

Section: Resultsmentioning

confidence: 78%

“…Both of these aspects are particularly important for defects. The HSE exchange is derived from the PBE0 (Perdew-Burke-Ernzerhof (PBE) functional containing 25% exact exchange)23 exchange by range separation and then by elimination of counteracting long-range contributions as4.…”

Section: Methodsmentioning

confidence: 99%

“…TiO 2 is the earliest photocatalyst used in water splitting, the intrinsic wide band gap of pure TiO 2 (~3.2 eV for anatase and ~3.0 eV for rutile) confines its photon absorption to the ultraviolet (UV) region, severely limiting solar energy utilization to ~5%4. Metal oxides are considered as potential candidates for photoelectrochemical (PEC) water splitting because of their resistance to oxidization and possible stability in aqueous solutions5.…”

mentioning

confidence: 99%

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The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study

Huang

Chen

et al. 2015

Sci Rep

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The transition energies and formation energies of N, C, F, Cl, and S as substitutional dopants in Ag3PO4 are studied using first-principles calculations based on the hybrid Hartree-Fock density functional, which correctly reproduces the band gap and thus provides the accurate defect states. Our results show that NO and CO act as deep acceptors, FO, ClO, and SP act as shallow donors. NO and CO have high formation energies under O-poor condition therefore they are not suitable for p-type doping Ag3PO4. Though FO, ClO, and SP have shallow transition energies, they have high formation energies, thus FO, ClO, and SP may be compensated by the intrinsic defects (such as Ag vacancy) and they are not possible lead to n-type conductivity in Ag3PO4.

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“…These dopants have been considered before within DFT, often with the generalized gradient approximation (GGA) for the exchange-correlation functional or within the DFT+U method and with a focus on neutral impurities and their electronic properties. [16][17][18][19][20][21][22][23][24][25][26][27] However, whether an impurity becomes electrically active or rather remains inactive or even behaves amphoteric often depends on the growth conditions (e.g. the presence of native defects) and cannot directly be inferred from a DFT calculation on a neutral defect alone.…”

Section: Introductionmentioning

confidence: 99%

Doping anatase TiO₂ with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study

Matsubara

Saniz

Partoens

et al. 2017

Phys. Chem. Chem. Phys.

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We investigate the role of transition metal atoms of group V-b (V, Nb, Ta) and VI-b (Cr, Mo, W) as nor p-type dopants in anatase TiO 2 using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof HSE06 hybrid functional. The HSE06 functional provides a realistic value for the band gap, which ensures a correct classification of dopants as shallow or deep donors or acceptors. Defect formation energies and thermodynamic transition levels are calculated taking into account the constraints imposed by the stability of TiO 2 and the solubility limit of the impurities. Nb, Ta, W and Mo are identified as shallow donors. Although W provides two electrons, Nb and Ta show a considerable lower formation energy, in particular under Opoor conditions. Mo donates in principle one electron, but under specific conditions can turn into a double donor. V impurities are deep donors and Cr shows up as an amphoteric defect, thereby acting as an electron trapping center in n-type TiO 2 especially under O-rich conditions. A comparison with the available experimental data yields excellent agreement.

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Range-separated hybrid exchange-correlation functional analyses of anatase TiO2doped with W, N, S, W/N, or W/S

Cited by 52 publications

References 64 publications

Combination study of DFT calculation and experiment for photocatalytic properties of S-doped anatase TiO2

Combination study of DFT calculation and experiment for photocatalytic properties of S-doped anatase TiO2

The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study

Doping anatase TiO₂ with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study

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Range-separated hybrid exchange-correlation functional analyses of anatase TiO2doped with W, N, S, W/N, or W/S

Cited by 52 publications

References 64 publications

Combination study of DFT calculation and experiment for photocatalytic properties of S-doped anatase TiO2

Combination study of DFT calculation and experiment for photocatalytic properties of S-doped anatase TiO2

The electronic properties of impurities (N, C, F, Cl and S) in Ag3PO4: A hybrid functional method study

Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study

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Doping anatase TiO₂ with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study