Validation of hybrid WC1LYP functional for ferroelectric LiNbO3 and LiTaO3 using Compton spectroscopy and first-principles computations

Joshi, Pooja; Kumar, Kishor; Mali, Deepika; Arora, Gunjan; Meena, Lekhraj; Ahuja, B.L.

doi:10.1016/j.mtcomm.2022.103288

Cited by 2 publications

(1 citation statement)

References 47 publications

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“…Bonds are ionic when the Mulliken population number is close to 0, and covalent when it is close to 1. [ 70 ] In the PDMS‐LiO interface, Li atom only loses 0.02 e electron (Table S7, Supporting Information). In the PDMS‐NbO 2 interface, Nb atom loses 0.49 e electron, and the population value to form Nb─O at the interface is 0.53 (Table 2), corresponding to a strong covalence and stable interface.…”

Section: Resultsmentioning

confidence: 99%

Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

He,

Yao,

Yang

et al. 2023

Small Methods

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Acoustic microfluidic chips, fabricated by combining lithium niobate (LiNbO3) with polydimethylsiloxane (PDMS), practically find applications in biomedicine. However, high‐strength direct bonding of LiNbO3 substrate with PDMS microchannel remains a challenge due to the large mismatching of thermal expansion coefficient at the interface and the lack of bonding theory. This paper elaborately reveals the bonding mechanisms of PDMS and LiNbO3, demonstrating an irreversible bonding method for PDMS‐LiNbO3 heterostructures using oxygen plasma modification. An in‐situ monitoring strategy by using resonant devices is proposed for oxygen plasma, including quartz crystal microbalance (QCM) covered with PDMS and surface acoustic wave (SAW) fabricated by LiNbO3. When oxygen plasma exposure occurs, surfaces are cleaned, oxygen ions are implanted, and hydroxyl groups (‐OH) are formed. Upon interfaces bonding, the interface will form niobium‐oxygen‐silicon covalent bonds to realize an irreversible connection. A champion bonding strength is obtained of 1.1 MPa, and the PDMS‐LiNbO3 acoustic microfluidic chip excels in leakage tests, withstanding pressures exceeding 60 psi, outperforming many previously reported devices. This work addresses the gap in PDMS‐LiNbO3 bonding theory and advances its practical application in the acoustic microfluidic field.

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Section: Resultsmentioning

confidence: 99%

Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

He,

Yao,

Yang

et al. 2023

Small Methods

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A High‐Temperature Optical Spectroscopy Study of the Fundamental Absorption Edge in the LiNbO₃–LiTaO₃ Solid Solution

Gaczyński,

Suhak,

Ganschow

et al. 2024

Physica Status Solidi (a)

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An optical spectroscopy study is reported of single crystals of the LiNbO3–LiTaO3 solid solution. The spectra are dominated by the fundamental absorption edges. The direct band‐to‐band transitions in congruent LiNbO3 (LN) and LiTaO3 (LT) as well as in selected compositions of solid solutions grown from mixtures of the congruently melting end members are studied at temperatures up to 1200 °C. At room temperature, the direct optical bandgaps of congruent LN and LT assume values of about 4.0 and 4.6 eV, respectively. With rising temperatures, the absorption edges are found to shift to lower energies. The isothermal composition dependence of bandgaps is a far from linear by going through a minimum. This behavior is maintained up to the highest temperatures of our study. At about 600 °C, congruent LT undergoes a structural transition from the ferroelectric to the paraelectric phase. This is reflected by a change in the temperature dependence of the gap energy indicating structure‐related changes in electron–phonon coupling.

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Validation of hybrid WC1LYP functional for ferroelectric LiNbO3 and LiTaO3 using Compton spectroscopy and first-principles computations

Cited by 2 publications

References 47 publications

Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

A High‐Temperature Optical Spectroscopy Study of the Fundamental Absorption Edge in the LiNbO₃–LiTaO₃ Solid Solution

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Validation of hybrid WC1LYP functional for ferroelectric LiNbO3 and LiTaO3 using Compton spectroscopy and first-principles computations

Cited by 2 publications

References 47 publications

Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

Irreversible Bonding of Polydimethylsiloxane‐Lithium Niobate using Oxygen Plasma Modification for Surface Acoustic Wave based Microfluidic Application: Theory and Experiment

A High‐Temperature Optical Spectroscopy Study of the Fundamental Absorption Edge in the LiNbO3–LiTaO3 Solid Solution

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A High‐Temperature Optical Spectroscopy Study of the Fundamental Absorption Edge in the LiNbO₃–LiTaO₃ Solid Solution