Atomic basis sets for first-principles studies of Si nanowires

Sharma, Dimpy; Arefi, Hadi H.; Fagas, Giorgos

doi:10.1016/j.comptc.2012.03.015

Cited by 4 publications

(12 citation statements)

References 45 publications

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“…p; l; m. This leads to contracted or optimized numerical atomic orbitals, thereby improving the numerical efficiency and accuracy. 28,35 Orbital optimization reduces the size of the basis and reduces effects associated with basis sets overcompleteness. The notation unm indicates abbreviation of basis sets, e.g., s32 means that two optimized s orbitals are constructed from three primitive functions.…”

Section: Computational Methodologymentioning

confidence: 99%

“…The total energy using these bases is a good approximation to the complete basis set limit as shown previously. 28 The supercell consisted of eleven unit cells and its size extended by 42.24 Å Â 25 Å Â 25 Å to introduce a vacuum separation between periodic images of the nanowires. Monkhorst-Pack k-point sampling was applied on a 4 Â 1 Â 1 grid with the higher sampling aligned to the nanowire axis.…”

Section: Computational Methodologymentioning

confidence: 99%

“…14 Using a simple analysis based on band structures, previous predictions attribute mean free path variations to small changes in the group velocity. 28 It may be expected that differing group velocity and effective mass will have the most significant impact in the transport coefficients when different electronic structures are used, hence, the need to calibrate to the experiment is introduced.…”

Section: A Transport Propertiesmentioning

confidence: 99%

“…In a recent study, 28 we benchmarked NAOs against plane waves (PWs) basis sets and discussed the impact of basis set on the electronic properties of SiNWs. PWs are simpler to converge; however, computational requirements have limited their use in studies of quantum transport.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Sharma

Ansari

Feldman

et al. 2013

Journal of Applied Physics

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Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a cross-platform quantum transport computation tool. Using first-principles electronic structure, it allows for flexible and efficient calculations of materials transport properties and realistic device simulations to extract current-voltage and transfer characteristics. We apply this computational method to the calculation of the mean free path in silicon nanowires with dopant and surface oxygen impurities. The dependence of transport on basis set is established, with the optimized double zeta polarized basis giving a reasonable compromise between converged results and efficiency. The current-voltage characteristics of ultrascaled (3 nm length) nanowire-based transistors with p-i-p and p-n-p doping profiles are also investigated. It is found that charge self-consistency affects the device characteristics more significantly than the choice of the basis set. These devices yield sourced-drain tunneling currents in the range of 0.5 nA (p-n-p junction) to 2 nA (p-i-p junction), implying that junctioned transistor designs at these length scales would likely fail to keep carriers out of the channel in the off-state. (C) 2013 AIP Publishing LLC

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Section: Computational Methodologymentioning

confidence: 99%

Section: Computational Methodologymentioning

confidence: 99%

Section: A Transport Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Sharma

Ansari

Feldman

et al. 2013

Journal of Applied Physics

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“…Unintentional doping is also present due to the fabrication process of electronic devices and the prohibitive cost of producing wafers with very low dopant impurity concentrations . As discussed in the refs and , several applications of SiNWs require being able to tune the doping profile; these include solar cells, photodiodes, and FETs for sensors and logic gates. Typically boron and phosphorus are used as p - and n -type dopants, respectively, but Ga and As have also been used.…”

Section: Introductionmentioning

confidence: 99%

Hole Mobility in Low-Doped Silicon Nanowires: An Atomistic Approach

Sharma

Fagas

2015

J. Phys. Chem. C

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We performed first-principle calculations by the Density Functional Theory in order to study the scattering properties of silicon nanowires with two different crystalline orientations, [100] and [110], and different types of dopants. The nanowire axis orientation is found to have a strong influence on transmission, which can alter the normal behavior of dopants. Boron, a p-type dopant, can act indeed as a strong scatterer in the conduction band of [100]-oriented silicon nanowires. Using Boltzmann transport theory, we calculated the charge mobility of boron-doped silicon nanowires with different diameters. Although the scattering strength is shown to be strongly dependent on dopant locations and wire cross-sectional size, the hole mobilities are rather insensitive. It was found that the doping density and the nanowire width strongly influence the hole mobility. It was also found that in small diameter nanowires scattering by neutral impurities can be quite significant and act as a limiting factor to the mobility. At low doping densities, the hole mobility increases monotonically with the width of the nanowire.

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Enhancement of Adsorption Performance of Gases in Oil on a Cr₃-Modified SnS₂ Monolayer Based on the First Principles

Zhang,

Feng,

Zhang

et al. 2023

Langmuir

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Dissolved gas analysis (DGA) is the most commonly used transformer fault diagnosis technology at present. In this paper, according to the method of first principles of density function theory (DFT), the gas-sensitive mechanisms of four oilsoluble characteristic gases (H 2 , CO, C 2 H 2 , C 2 H 4 ) on intrinsic SnS 2 and Cr 3 −SnS 2 were studied. The adsorption energy and electron transfer were calculated, and the density of states, energy bands, and recovery times were analyzed. It was concluded that H 2 and C 2 H 4 were physisorbed on the Cr 3 −SnS 2 monolayer, while CO and C 2 H 2 were chemisorbed. It is believed that the Cr 3 −SnS 2 material can be used in gas sensing for CO and C 2 H 2 . Cr 3 −SnS 2 is expected to serve as a gas detector for the detection of CO with both a good response and reusability. Therefore, Cr 3 −SnS 2 has very promising applications in the evaluation of the operation of oil-immersed transformers. This study will provide some help and inspiration for the development of the Cr 3 −SnS 2 monolayer in gas-sensitive materials.

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Atomic basis sets for first-principles studies of Si nanowires

Cited by 4 publications

References 45 publications

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Hole Mobility in Low-Doped Silicon Nanowires: An Atomistic Approach

Enhancement of Adsorption Performance of Gases in Oil on a Cr₃-Modified SnS₂ Monolayer Based on the First Principles

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Atomic basis sets for first-principles studies of Si nanowires

Cited by 4 publications

References 45 publications

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

Hole Mobility in Low-Doped Silicon Nanowires: An Atomistic Approach

Enhancement of Adsorption Performance of Gases in Oil on a Cr3-Modified SnS2 Monolayer Based on the First Principles

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Enhancement of Adsorption Performance of Gases in Oil on a Cr₃-Modified SnS₂ Monolayer Based on the First Principles