Structural, electronic and optical properties of LiNbO<sub>3</sub> using GGA-PBE and TB-mBJ functionals: A DFT study

Javid, Muhammad Arshad; Khan, Zafar Ullah; Mehmood, Zahid; Nabi, Azeem; Hussain, Fayyaz; Imran, Muhammad; Nadeem, Muhammad; Anjum, Naeem

doi:10.1142/s0217979218501680

Cited by 36 publications

(15 citation statements)

References 30 publications

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“…A for Nb 5+ ). In line with the central importance of the structural oxygen octahedra, the electronic band structure of LiNbO 3 [13], SrTiO 3 [14], and other oxide perovskites has some general features. The valence band (VB) is essentially associated with p-oxygen orbitals, whereas the conduction band (CB) is constituted by s-oxygen orbitals and d-orbitals of the B site transition metals.…”

Section: Introductionmentioning

confidence: 98%

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

et al. 2021

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Oxygen vacancies are known to play a central role in the optoelectronic properties of oxide perovskites. A detailed description of the exact mechanisms by which oxygen vacancies govern such properties, however, is still quite incomplete. The unambiguous identification of oxygen vacancies has been a subject of intense discussion. Interest in oxygen vacancies is not purely academic. Precise control of oxygen vacancies has potential technological benefits in optoelectronic devices. In this review paper, we focus our attention on the generation of oxygen vacancies by irradiation with high energy particles. Irradiation constitutes an efficient and reliable strategy to introduce, monitor, and characterize oxygen vacancies. Unfortunately, this technique has been underexploited despite its demonstrated advantages. This review revisits the main experimental results that have been obtained for oxygen vacancy centers (a) under high energy electron irradiation (100 keV–1 MeV) in LiNbO3, and (b) during irradiation with high-energy heavy (1–20 MeV) ions in SrTiO3. In both cases, the experiments have used real-time and in situ optical detection. Moreover, the present paper discusses the obtained results in relation to present knowledge from both the experimental and theoretical perspectives. Our view is that a consistent picture is now emerging on the structure and relevant optical features (absorption and emission spectra) of these centers. One key aspect of the topic pertains to the generation of self-trapped electrons as small polarons by irradiation of the crystal lattice and their stabilization by oxygen vacancies. What has been learned by observing the interplay between polarons and vacancies has inspired new models for color centers in dielectric crystals, models which represent an advancement from the early models of color centers in alkali halides and simple oxides. The topic discussed in this review is particularly useful to better understand the complex effects of different types of radiation on the defect structure of those materials, therefore providing relevant clues for nuclear engineering applications.

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Section: Introductionmentioning

confidence: 98%

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

et al. 2021

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“…According to the calculation from the GGA-PBE functional, Ba[InF 3 (IO 3 ) 2 ] has an underestimated indirect band gap of 2.80 eV (Figure a). The electronic contribution of the atoms to the optical band gap is shown in Figure b.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF₃(IO₃)₂]

Jiang

et al. 2021

Crystal Growth & Design

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Iodates capable of exhibiting large second-harmonic-generation (SHG) response, wide transparent windows, and ease in crystal growth are an ideal materials class for the design of mid-infrared (IR) nonlinear optical (NLO) crystals. In previous research, we have presented a new strategy for effectively designing noncentrosymmetric iodates on the basis of the structure-directing properties of d 0 transition-metal (TM) oxide fluoride anions. However, due to the d−d electronic transition of TM cations, the band gaps of these TM-containing iodates are relatively small. In this study, we substituted TM cations of β-Ba[VFO 2 (IO 3 ) 2 ] (BVIF) with In 3+ cations and successfully synthesized the first F −containing indium iodate, Ba[InF 3 (IO 3 ) 2 ]. It has a similar structure and exhibits an SHG response equivalent with that of BVIF. Remarkably, however, the band gap of Ba[InF 3 (IO 3 ) 2 ] is larger than that of BVIF. The analysis of the structure−property relationship indicates that the enlarged band gap mainly originates from the removal of TM cations. In addition, due to the strong anisotropic polarization of the [IO 3 ] − groups, Ba[InF 3 (IO 3 ) 2 ] can also exhibit a large birefringence (0.172@1064 nm), which not only is helpful for the phase-matching ability of Ba[InF 3 (IO 3 ) 2 ] in a wide wavelength range but also suggests that Ba[InF 3 (IO 3 ) 2 ] may be a potential birefringent crystal.

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“…The interaction between the ionic cores and valence electrons was described using the ultrasoft pseudopotential (USPP) [24,25]. Generalised gradient approximation (GGA) and the Perdew- Burke-Ernzerhof (PBE) functional [26,27] were combined to ascertain the exchange-correlation energy between electrons. The parameter in structural optimisation and calculation was the energy cut-off at 410 eV to ensure calculation accuracy.…”

Section: Construction Of the Contact Model Of The Tialsin Coating Wit...mentioning

confidence: 99%

The modulation of the TiAlSiN coating on the band gap of monolayer MoS₂

Wang

Jin

Liu

et al. 2020

Surface Engineering

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MoS 2 is a two-dimensional semiconductor nanoelectronic device, the application value and application field of which can be increased based on band-gap modulation. In this study, monolayer MoS 2 samples were prepared on four TiAlSiN-coated substrates with different Ti compositions using the mechanical stripping approach. The band-gap variation in monolayer MoS 2 was studied using the photoluminescence (PL) spectrum. The modulation in the electronic properties of monolayer MoS 2 when the TiAlSiN coating was applied was obtained based on the first-principle calculations. Furthermore, contact models were obtained for three TiAlSiN coatings with different Ti compositions with respect to monolayer MoS 2 . The state densities of the three crystal structures as well as the differences between the charge density and the state of density at the contact surface were evaluated. After the analysis, the calculated results were observed to agree with the experimental results, presenting an explanation for the modulation mechanism.

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Structural, electronic and optical properties of LiNbO₃ using GGA-PBE and TB-mBJ functionals: A DFT study

Cited by 36 publications

References 30 publications

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF₃(IO₃)₂]

The modulation of the TiAlSiN coating on the band gap of monolayer MoS₂

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Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

Cited by 36 publications

References 30 publications

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF3(IO3)2]

The modulation of the TiAlSiN coating on the band gap of monolayer MoS2

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Product

Resources

About

Structural, electronic and optical properties of LiNbO₃ using GGA-PBE and TB-mBJ functionals: A DFT study

Synthesis, Structure, Characterization, and Calculation of a Noncentrosymmetric Fluorine-Containing Indium Iodate, Ba[InF₃(IO₃)₂]

The modulation of the TiAlSiN coating on the band gap of monolayer MoS₂