First-principles study of anatase and rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>doped with Eu ions: A comparison of GGA and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mtext>LDA</mml:mtext><mml:mo>+</mml:mo><mml:mtext>U</mml:mtext></mml:mrow></mml:math>calculations

Rubio–Ponce, A.; Conde-Gallardo, A.; Olguı́n, D.

doi:10.1103/physrevb.78.035107

Cited by 56 publications

(22 citation statements)

References 46 publications

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“…Thus, the unknown exchange-correlation potential is modeled by an operator depending on the self-energy. The utilization of the Hubbard model along with DFT is one of the ways to deal with the underestimated band gap [ 10 , 35 , 36 ]. We consider the current study as a relative study that describes the relative changes induced due to different doping/defect configurations.…”

Section: Resultsmentioning

confidence: 99%

Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2

Khan

Lan²,

Zeng

2018

Materials

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Due to the high formation energy of Indium interstitial defect in the TiO2 lattice, the most probable location for Indium dopant is substitutional sites. Replacing Ti by In atom in the anatase TiO2 shifted the absorption edge of TiO2 towards visible regime. Indium doping tuned the band structure of TiO2 via creating In 5p states. The In 5p states are successfully coupled with the O 2p states reducing the band gap. Increasing In doping level in TiO2 improved the visible light absorption. Compensating the charge imbalance by oxygen vacancy provided compensated Indium doped TiO2 model. The creation of oxygen vacancy widened the band gap, blue shifted the absorption edge of TiO2 and declined the UV light absorption. The 2.08% In in TiO2 is the optimal Indium doping concentration, providing suitable band structure for the photoelectrochemical applications and stable geometrical configuration among the simulated models. Our results provide a reasonable explanation for the improved photoactivity of Indium doped TiO2.

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Section: Resultsmentioning

confidence: 99%

Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2

Khan

Lan²,

Zeng

2018

Materials

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“…Density functional theory (DFT) calculations are performed using a plane wave basis set Vienna Ab-initio Simulation Package (VASP) code 32 . The generalized gradient approximation (GGA) is used including Perdew–Burke–Ernzerhof (PBE) functional to describe exchange and correlation, and the interaction between core and valence electrons is described with the projector augmented wave (PAW) method 33 . The energies and residual forces are converged to 10 −6 eV and 0.02 eV/Å, respectively.…”

Section: Methodsmentioning

confidence: 99%

Enhanced carbon dioxide electrolysis at redox manipulated interfaces

et al. 2019

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Utilization of carbon dioxide from industrial waste streams offers significant reductions in global carbon dioxide emissions. Solid oxide electrolysis is a highly efficient, high temperature approach that reduces polarization losses and best utilizes process heat; however, the technology is relatively unrefined for currently carbon dioxide electrolysis. In most electrochemical systems, the interface between active components are usually of great importance in determining the performance and lifetime of any energy materials application. Here we report a generic approach of interface engineering to achieve active interfaces at nanoscale by a synergistic control of materials functions and interface architectures. We show that the redox-manipulated interfaces facilitate the atomic oxygen transfer from adsorbed carbon dioxide molecules to the cathode lattice that determines carbon dioxide electrolysis at elevated temperatures. The composite cathodes with in situ grown interfaces demonstrate significantly enhanced carbon dioxide electrolysis and improved durability.

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“…[ 36 ] Meanwhile, the GGA and PBE methods were also adopted to calculate the ground state and excited state of 2D perovskite. [ 37,38 ] In detail, we defined the simulation zone by using virtual spheres with a radius of 6 Å around each atom and a square mesh with a side length of 0.3 Å. [ 39 ] Afterward, the absorption spectrum and linear response of photogenerated carriers in the external field were described by using the time‐dependent Kohn‐Sham equation.…”

Section: Methodsmentioning

confidence: 99%

A time‐dependent density functional study on optical response in all‐inorganic lead‐halide perovskite nanostructures

Zhang

Lin

et al. 2020

Int J of Quantum Chemistry

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Recently, all-inorganic perovskite nanostructures have become a hot research topic due to their unique optical response and novel properties. Here, we theoretically study the optical response in Cs 2 PbX 4 and CsPb 2 X 5 (X = Cl, Br, and I) nanostructures.First, to study the ground state, we calculate the band structures of the periodic system using the HSE06 method, which shows that all those periodic perovskites possess the direct band gaps, with distribution from 2.225 to 3.536 eV. Their valence band maximum are mainly contributed from both halogen and lead atoms, while the conduction band minimum are mainly contributed from lead atoms. Then, we study the excited state using the time-dependent density functional theory method and find that, with the increase of halogen atom radius, the photogenerated carrier concentrations in perovskite nanostructures become larger, while the surface plasmon resonance becomes localized rather than long-range. Moreover, through the analysis of photocurrent and local field enhancement, Cs 2 PbX 4 and CsPb 2 X 5 nanostructures exhibit nearly 40 μA photocurrent along the direction of optical polarization. Besides, by regulating the different anions, we predict that field enhancement in Cs 2 PbI 4 and CsPb 2 I 5 share a much stronger distribution at both the center and border parts of Pb-I planes due to localized plasmon resonance, while other perovskites are distributed at the edge parts of Pb-I planes, caused by long-range plasmon resonance. Our research shows that all-inorganic perovskite nanostructures are great candidate materials for developing optoelectronic devices working in high-frequency and high-energy regions and improving their application in sensitive detection and sensors.

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First-principles study of anatase and rutileTiO2doped with Eu ions: A comparison of GGA andLDA+Ucalculations

Cited by 56 publications

References 46 publications

Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2

Analysis of Indium Oxidation State on the Electronic Structure and Optical Properties of TiO2

Enhanced carbon dioxide electrolysis at redox manipulated interfaces

A time‐dependent density functional study on optical response in all‐inorganic lead‐halide perovskite nanostructures

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