An Innovative Model for Electronic Band Structure Analysis of Doped and Un-Doped ZnO

Saxena, Pulkit; Srivastava, Anshika; Saxena, Anshu; Gupta, Fanish Kumar; Shakya, Priyanka; Srivastava, Anchal; Shukla, R. K.

doi:10.1007/s11664-021-08756-4

Cited by 6 publications

(8 citation statements)

References 20 publications

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“…The contribution of acoustic, intervalley, Coulomb and impact ionization scattering mechanisms have given due consideration in the present study. The interaction of the THz photons with the electrons provides valuable information in terms of electron excitation and de-excitation processes through carrier population densities in the non-parabolic Γ, L and X valleys [17][18][19][20][21] .…”

Section: Atomistic Nonlinear Carrier Dynamics In Gementioning

confidence: 99%

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Atomistic nonlinear carrier dynamics in Ge

Srivastava

et al. 2023

Sci Rep

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An atomistic technique to successfully demonstrate the ultrafast carrier dynamics in Ge photoconductive samples is reported here. The technique is validated against the experimental findings and with the Drude conductivities. The impact of the various different scattering mechanisms is used to calibrate the experimental results. It is observed that the total scattering rate is not a constant parameter as contrast to Drude model which uses constant scattering rate as the fitting parameter to demonstrate the ultrafast carrier dynamics, but strongly dependent on the applied peak THz field strength. It also contradicts with the relaxation time approximation (RTA) method which uses scattering rate chosen on the empirical basis as the fitting parameter to demonstrate the ultrafast carrier dynamics. On the other hand the limitations and challenges offered by various types of density functional theories (DFT) pose lot of challenges. In current manuscript various types of scattering mechanisms i.e. acoustic, intervalley, Coulomb and impact ionization on the behavior of carrier conductivity are studied in details. The proposed technique has shown capability to extract low and high frequency conductivities accurately which is impossible through the Drude model or DFT based theories. It is observed that the free carrier absorption coefficient depends on the refractive index of the material at low THz frequencies. The solution of Boltzmann transport equation through Monte Carlo technique provides valuable insights for better understanding of ultrafast carrier transportation mechanism. The free carrier absorption spectra are found to be in good agreement with the experimental results at various THz field strengths.

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Section: Atomistic Nonlinear Carrier Dynamics In Gementioning

confidence: 99%

“…The thickness of Ge film is taken 100 nm. The TNL-FB™ simulator 19 is used to simulate full electronic band structure of Ge film under consideration as shown in Fig. 2.…”

Section: Techniquementioning

confidence: 99%

Atomistic nonlinear carrier dynamics in Ge

Srivastava

et al. 2023

Sci Rep

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“…The solution of the coupled Boltzmann transport equation (BTE) with the various types of scattering mechanisms are carried out through in-house developed Monte Carlo (MC) technique under the nonequilibrium conditions as described in reference [18]. The technique is used to predict the ultrafast carrier's dynamics at three valleys on the full electronic band structure [22] - [23]. The full electronic band structure has been simulated for the extraction of various fundamental properties of the Ge material as refers to TNL-FB simulator [18], [22].…”

Section: Techniquementioning

confidence: 99%

“…The technique is used to predict the ultrafast carrier's dynamics at three valleys on the full electronic band structure [22] - [23]. The full electronic band structure has been simulated for the extraction of various fundamental properties of the Ge material as refers to TNL-FB simulator [18], [22]. The material parameters are tabulated in the Table 1.…”

Section: Techniquementioning

confidence: 99%

“…These interactions are responsible for relaxing momentum and the energy of the electrons, and are included in terms of different scattering probabilities in the simulation program. Scattering rates are strongly dependent on the electronic band structure [18], [22]. Density of states in particular valley at particular time instant plays important role in deciding the probability of the particular scattering events which follow the energy conservation principle i.e.…”

Section: Techniquementioning

confidence: 99%

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An Atomistic Insight on Hot Carrier’s Nonlinear Dynamics

Saxena¹,

Gupta²,

Srivast³

et al. 2022

Preprint

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An innovative atomistic approach for deeper understanding of the ultrafast THz spectroscopy experiments is reported. The coupled Boltzmann transport equation (BTE) with the various nonlinear scattering mechanisms is solved through the Monte Carlo (MC) technique under the influence of the single-cycle THz pulses to observe the ultrafast carrier nonlinear dynamics. The proposed technique is capable to explain the various effects based on the rigorous physics at the atomistic scale. It has the capabilities to overcome the limitations and challenges pose by various density functional theories (DFT) e.g., RT-TDDFT and molecular dynamics based methods used for the demonstration of the hot carrier dynamics. A clear advantage of the proposed real-time approach is shown by no use of any priori assumptions regarding specific nonlinear scatterings which are chosen as the fitting parameters in the relaxation time approximation (RTA) methods. The method has capabilities to capture the full real-time ultrafast carrier dynamics with the inclusion of the superposition of the electron–electron, electron-lattice and electron–phonon scatterings etc. No such method with advances in the theoretical treatments to explain the ultrafast carrier dynamics is reported previously as per the author’s knowledge. The output results of the proposed technique are compared against the experimental findings. The theoretical free carrier absorption spectra are found to be in good agreement with the experimental ones at room temperature.

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Full Electronic Band Structure Characterization of Al-Doped ZnO Nanocrystalline Films Through Simulation

Saxena,

Srivastava

2024

J. Electron. Mater.

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An Innovative Model for Electronic Band Structure Analysis of Doped and Un-Doped ZnO

Cited by 6 publications

References 20 publications

Atomistic nonlinear carrier dynamics in Ge

Atomistic nonlinear carrier dynamics in Ge

An Atomistic Insight on Hot Carrier’s Nonlinear Dynamics

Full Electronic Band Structure Characterization of Al-Doped ZnO Nanocrystalline Films Through Simulation

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