Structural, electronic, and thermodynamic properties of <scp>TiO<sub>2</sub></scp>/organic clusters: performance of <scp>DFTB</scp> method with different parameter sets

Naumov, V.S.; Loginova, Anastasiia S.; Avdoshin, Alexander; Ignatov, Stanislav K.; Mayorov, Alexey V.; Aradi, Bálint; Frauenheim, Thomas

doi:10.1002/qua.26427

Cited by 8 publications

(3 citation statements)

References 68 publications

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“…To study the electronic properties, in particular, the band structure, the SCC-DFTB (self-consistent charge density functional tight-binding) method was used [35,36]. This method has been proven in studies of the electronic properties of new composite materials, including carbon composite materials [37][38][39]. The total energy of the system within this approach is determined by the expression:…”

Section: Computational Detailsmentioning

confidence: 99%

In Silico Study of the Influence of Various Substrates on the Electronic Properties and Electrical Conductivity of Mono- and Bilayer Films of Armchair Single-Walled Carbon Nanotubes

2021

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We investigate electronic and electro-physical properties of mono- and bilayer armchair single-walled carbon nanotube (SWCNT) films located on substrates of different types, including substrates in the form of crystalline silicon dioxide (SiO2) films with P42/mnm and P3121 space symmetry groups. The SWCNT films interact with substrate only by van der Waals forces. The densities of electronic states (DOS) and the electron transmission functions are calculated for SWCNT films with various substrates. The electrical conductivity of SWCNT films is calculated based on the electron transmission function. It is found that the substrate plays an important role in the formation of DOS of the SWCNT films, and the surface topology determines the degree and nature of the mutual influence of the nanotube and the substrate. It is shown that the substrate affects the electronic properties of monolayer films, changing the electrical resistance value from 2% to 17%. However, the substrate has practically no effect on the electrical conductivity and resistance of the bilayer film in both directions of current transfer. In this case, the values of the resistances of the bilayer film in both directions of current transfer approach the value of ~6.4 kΩ, which is the lowest for individual SWCNT.

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Section: Computational Detailsmentioning

confidence: 99%

In Silico Study of the Influence of Various Substrates on the Electronic Properties and Electrical Conductivity of Mono- and Bilayer Films of Armchair Single-Walled Carbon Nanotubes

2021

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“…Many studies have utilized small faceted nanoparticles intended to represent larger surfaces for adsorption studies [28][29][30][31]. With regard to larger clusters, Lundqvuist et al [32] documented the electronic properties and adsorption characteristics of variously shaped anatase nanoclusters with up to 68 TiO 2 units.…”

Section: Introductionmentioning

confidence: 99%

“…Previous research to probe the structure–property relationship of faceted

{TiO}_{2}

nanoparticles has largely been focused on modifications to ideal Wulff‐shaped particles, either truncating or elongating the octahedra to introduce additional (001) or {010} facets respectively [22–27]. Many studies have utilized small faceted nanoparticles intended to represent larger surfaces for adsorption studies [28–31]. With regard to larger clusters, Lundqvuist et al [32] documented the electronic properties and adsorption characteristics of variously shaped anatase nanoclusters with up to 68

{TiO}_{2}

units.…”

Section: Introductionmentioning

confidence: 99%

Capturing experimental properties in computationally efficient faceted titania nanoparticle models

Repa

Fredin

2022

Int J of Quantum Chemistry

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Understanding the surface chemistry of nanostructured TiO2 has long been a priority to improve photochemical device efficiency. Faceted nanoparticles, characterized by known facets not at thermodynamically ideal ratios, are particularly challenging to model due to the large number of chemical and computational parameters that must be chosen for which there is no experimental guidance. This research supplies a modeling framework for faceted TiO2 nanoparticles that provides rationale for such decisions. By performing full density‐functional theory optimization and characterization on a series of inter‐related anatase TiO2 nanoparticles displaying {101}, (001), and {010} facets with sizes up to 202 TiO2 units, parameter space is mapped with regard to particle size, shape, defects, and optimization protocol. Specifically, it is shown that pre‐optimization is necessary in order to achieve a sufficiently delocalized electronic structure, and the increased reorganization afforded by removing higher coordinated Ti atoms compensates the high formation energy of creating these defects. Furthermore, by characterizing differently shaped nanoparticles with the same number of TiO2 units, this research provides direct observation of shape effects on nanoparticles.

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DFTBephy: A DFTB-based approach for electron–phonon coupling calculations

Ünsal

Biele

2023

J Comput Electron

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The calculation of the electron–phonon coupling from first principles is computationally very challenging and remains mostly out of reach for systems with a large number of atoms. Semi-empirical methods, like density functional tight binding (DFTB), provide a framework for obtaining quantitative results at moderate computational costs. Herein, we present a new method based on the DFTB approach for computing electron–phonon couplings and relaxation times. It interfaces with phonopy for vibrational modes and dftb+ to calculate transport properties. We derive the electron–phonon coupling within a non-orthogonal tight-binding framework and apply them to graphene as a test case.

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Structural, electronic, and thermodynamic properties of TiO₂/organic clusters: performance of DFTB method with different parameter sets

Cited by 8 publications

References 68 publications

In Silico Study of the Influence of Various Substrates on the Electronic Properties and Electrical Conductivity of Mono- and Bilayer Films of Armchair Single-Walled Carbon Nanotubes

In Silico Study of the Influence of Various Substrates on the Electronic Properties and Electrical Conductivity of Mono- and Bilayer Films of Armchair Single-Walled Carbon Nanotubes

Capturing experimental properties in computationally efficient faceted titania nanoparticle models

DFTBephy: A DFTB-based approach for electron–phonon coupling calculations

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Structural, electronic, and thermodynamic properties of TiO2/organic clusters: performance of DFTB method with different parameter sets

Cited by 8 publications

References 68 publications

In Silico Study of the Influence of Various Substrates on the Electronic Properties and Electrical Conductivity of Mono- and Bilayer Films of Armchair Single-Walled Carbon Nanotubes

In Silico Study of the Influence of Various Substrates on the Electronic Properties and Electrical Conductivity of Mono- and Bilayer Films of Armchair Single-Walled Carbon Nanotubes

Capturing experimental properties in computationally efficient faceted titania nanoparticle models

DFTBephy: A DFTB-based approach for electron–phonon coupling calculations

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Product

Resources

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Structural, electronic, and thermodynamic properties of TiO₂/organic clusters: performance of DFTB method with different parameter sets