Time-resolved Optical Properties of SiNW Oriented in &lt;211&gt; Crystallographic Direction

Fatima,; Forde, Aaron; Inerbaev, Talgat M.; Oncel, Nuri; Kilin, Dmitri S.

doi:10.1557/adv.2019.267

Cited by 2 publications

(2 citation statements)

References 29 publications

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“…For these periodic DFT systems, although sampling of the Brillouin zone via an infinite number of k -points is challenging, it can provide suitable convergence to experimental data. An explicit account of the momentum dispersion is a typical technique for 1D periodic models, such as semiconductor nanowires. − …”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

et al. 2021

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In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. We employ density functional theory (DFT) to explore the ground-state and excitedstate electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd−Scuseria−Ernzerhof (HSE06) and Perdew−Burke−Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum. Our DFT results point out that utilizing the HSE06 functional in conjunction with momentum sampling over the Brillouin zone can appropriately predict the band gap and absorption spectrum in good agreement with experimental data. Moreover, we explore the influence of charge-carrier injection on the electronic configuration of the PDPP3T polymer. Our results indicate that the injection of charge carriers into the PDPP3T semiconducting polymer model greatly affects the electrical properties and ends in a low band gap and high mobility of charge carriers in PDPP3T polymers, offering the potential to tailor the material electronic performance for organic photovoltaic and optoelectronic device applications.

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Section: Introductionmentioning

confidence: 99%

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

et al. 2021

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“…As a result, it is unclear how the probability density of electron dynamics is distributed in momentum space when the magnetic field is applied. In our previous research, we have studied the electron dynamics in momentum space for silicon nanowires grown in different crystallographic directions. − The aim of this present study is to describe and understand the electron dynamics in graphene under the influence of an external magnetic field. Electron dynamics of probability density is mapped with time propagation in 2D momentum space, allowing for a separation of the different microscopic steps.…”

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confidence: 99%

Magnetic-Field-Driven Electron Dynamics in Graphene

Fatima

Inerbaev

Xia

et al. 2021

J. Phys. Chem. Lett.

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Graphene exhibits unique optoelectronic properties originating from the band structure at the Dirac points. It is an ideal model structure to study the electronic and optical properties under the influence of the applied magnetic field. In graphene, electric field, laser pulse, and voltage can create electron dynamics which is influenced by momentum dispersion. However, computational modeling of momentum-influenced electron dynamics under the applied magnetic field remains challenging. Here, we perform computational modeling of the photoexcited electron dynamics achieved in graphene under an applied magnetic field. Our results show that magnetic field leads to local deviation from momentum conservation for charge carriers. With the increasing magnetic field, the delocalization of electron probability distribution increases and forms a cyclotron-like trajectory. Our work facilitates understanding of momentum resolved magnetic field effect on non-equilibrium properties of graphene, which is critical for optoelectronic and photovoltaic applications.

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Time-resolved Optical Properties of SiNW Oriented in <211> Crystallographic Direction

Cited by 2 publications

References 29 publications

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

Magnetic-Field-Driven Electron Dynamics in Graphene

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