The Stability, Electronic Structure, and Optical Property of TiO<sub>2</sub> Polymorphs

Zhu, Tong; Gao, Shang

doi:10.1021/jp412462m

Cited by 255 publications

(221 citation statements)

References 94 publications

(190 reference statements)

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“…Our computed gap for rutile is smaller than previous G 0 W 0 @LDA/GGA results spanning the range from 3.3 to 3.6 eV [86,87,112,132], but close to the value of 2.85 eV obtained within G 0 W 0 @LDA+U [113], and compatible with the measured QP gap of 3.3 ± 0.5 eV [84]. For the brookite phase, a recent G 0 W 0 @PBE investigation [132] yielded a direct band gap of 3.86 eV, larger than in rutile and anatase, and in good agreement with our PBE0α (1) PBE calculations. For ZrO 2 , our predicted band gap ordering for the three phases is in line with previous investigations using hybrid functionals [51] and GW [115,133], and numerical values agree very well with the GW 0 @LDA results of Ref.…”

Section: Band Gap Dependence On Polymorphic Structurecontrasting

confidence: 71%

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

et al. 2015

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We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO 2 , ZrO 2 , and WO 3 . We are particularly concerned with assessing the performance of hybrid functionals built with the fraction of Hartree-Fock exact exchange obtained from the computed electronic dielectric constant of the material. We provide comparison with more standard density-functional theory and GW methods. We finally analyze the chemical reduction of TiO 2 into Ti 2 O 3 , involving a change in oxide stoichiometry. We show that the dielectric-dependent hybrid functional is generally good at reproducing both ground-state (lattice constants, phase stability sequences, and reaction energies) and excited-state (photoemission gaps) properties within a single, fully ab initio framework.

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Section: Band Gap Dependence On Polymorphic Structurecontrasting

confidence: 71%

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

et al. 2015

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“…[66,69,72,74,[78][79][80][81][82][83]. Approaches using LDA or GGA XC functionals invariably determine anatase to have a lower total energy than rutile [66,69,80].…”

Section: Relative Stability Of Rutile and Anatase Phasesmentioning

confidence: 99%

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Patrick

Thygesen

2016

Phys. Rev. B

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In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transition metal compounds ZnS, TiO 2 , and NiO. We find that the RPA lattice constants are essentially independent of U , despite large changes in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U . Our RPA calculations find the rutile phase of TiO 2 to be more stable than anatase independent of U , a result which is consistent with experiments and qualitatively different from that found from calculations employing U -corrected (semi)local functionals. However we also find that the +U term cannot be used to correct the RPA's poor description of the heat of formation of NiO.

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“…Electronic structure of TiO 2 as TSO Generally, density functional theory (DFT) calculations for the electronic band structure of semiconductors and insulators are highly underestimated when used with local density approximation (LDA) or generalized gradient approximation (GGA) for the exchange correlation functional [84][85][86][87][88][89]. One accurate way to predict the band structure is ab initio many-body perturbation theory (MBPT) with dynamically screened interaction or GW approximation (GWA), where the self-energy is considered to be the product of the single-particle Green function G and the screened interaction W [85][86][87][88][89][90][91][92].…”

Section: Basic Electronic Band Structure Of Tsomentioning

confidence: 99%

Recent developments in TiO2 as n- and p-type transparent semiconductors: synthesis, modification, properties, and energy-related applications

2015

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TiO 2 -based thin films and nanomaterials have been fabricated via physical and solution-based techniques by various research groups around the globe. Generally, most applications of TiO 2 involve photocatalytic activity for water and air purification, self-cleaning surfaces, antibacterial activity, and superhydrophilicity. As a widebandgap semiconductor, modified TiO 2 belongs to a class of materials called transparent semiconducting oxides (TSOs), which are simultaneously optically transparent and electrically conductive. TSOs continue to be in high demand for a variety of applications ranging from transparent electronics and sensor devices to light detecting and emitting devices in telecommunications. However, reports on TiO 2 applications as an effective TSO for transparent electronics applications have been limited. In general, TiO 2 is intrinsically an n-type semiconductor but can be doped to have p-type semiconductivity. This provides a very important opportunity to fabricate all-transparent homojunction devices for light harvesting and energy storage. P-type TSOs have recently attracted tremendous interest in the field of active devices for emerging transparent electronics for potential use in ultra-violet light-based solar cells. Therefore, a detailed overview of the synthesis, band structure modification via doping, properties, and applications of modified TiO 2 as n-and p-type TSOs is warranted. This article comprehensively reviews the latest developments. The discussion includes solution-based wet chemical techniques and vacuum-based dry physical techniques fabricating TiO 2 -TSOs. The synthesis of p-TiO 2 in particular is discussed in detail as it may provide interesting breakthroughs in emerging transparent electronics applications. Also, the structural, optical, and electrical properties of TiO 2 are discussed in the context of TSO applications, specifically the defect chemistry of TiO 2 to obtain n-and p-type semiconductivity, which could provide interesting insights into the band structure engineering of TiO 2 for conductivity reversal. Applications of both nand p-type TiO 2 have been reviewed in detail in relation to thin film transparent homo/heterojunction devices, dyesensitized solar cells, electrochromic displays, and other energy-related applications.

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The Stability, Electronic Structure, and Optical Property of TiO₂ Polymorphs

Cited by 255 publications

References 94 publications

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Recent developments in TiO2 as n- and p-type transparent semiconductors: synthesis, modification, properties, and energy-related applications

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The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs

Cited by 255 publications

References 94 publications

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

Hubbard-Ucorrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations: A study of ZnS,TiO2, and NiO

Recent developments in TiO2 as n- and p-type transparent semiconductors: synthesis, modification, properties, and energy-related applications

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The Stability, Electronic Structure, and Optical Property of TiO₂ Polymorphs