On the structural and electronic properties of Ir-silicide nanowires on Si(001) surface

Fatima,; Oğuz, Ismail Can; Çakır, Deniz; Hossain, Sehtab; Mohottige, Rasika N.; Gülseren, Oğuz; Oncel, Nuri

doi:10.1063/1.4961550

Cited by 8 publications

(2 citation statements)

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“…Reference SiNWs models were first constructed by extracting sections of bulk crystalline Si. Hydrogen atoms were attached to all surface atoms to eliminate dangling bonds. , The calculations were performed with periodic boundary conditions. In order to avoid spurious interaction between periodic images arising from the finite length of the atomic basis sets, neighboring wires were separated by vacuum.…”

Section: Theoretical Methods and Computational Detailsmentioning

confidence: 99%

Photoexcited Electron Lifetimes Influenced by Momentum Dispersion in Silicon Nanowires

et al. 2019

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Silicon nanowires (SiNWs) exhibit unique optoelectronic properties originating from one-dimensional confinement effect. Technologically relevant propertiesincluding band gap, radiative and nonradiative transitions, and charge carrier relaxation ratesare influenced by sampling of momentum along the growth direction. In this work, we quantify the influence of momentum dispersion on hot-electron relaxation rates and nonradiative lifetimes for SiNWs with ⟨100⟩ and ⟨111⟩ growth directions. Specifically, we account for nonradiative transitions between electronic states with different momentum, where changes in energy and momentum are achieved via interaction with a thermal bath of nuclear degrees of freedom. Photoexcited dynamic processes in reference SiNWs are computed via "on-the-fly" nonadiabatic couplings between electronic and nuclear degrees of freedom based on density functional theory (DFT). The dynamics of electronic degrees of freedom is propagated by a Redfield equation of motion for the reduced density matrix. Our results show that transitions allowing change of momentum prompt electron relaxation faster than those not allowing change of momentum. Our study also indicates that the electron relaxation time in ⟨100⟩ SiNW is longer than that in ⟨111⟩ SiNW.

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Section: Theoretical Methods and Computational Detailsmentioning

confidence: 99%

Photoexcited Electron Lifetimes Influenced by Momentum Dispersion in Silicon Nanowires

et al. 2019

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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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