Electron Monte Carlo simulations of nanoporous Si thin films—The influence of pore-edge charges

Hao, Qing; Xiao, Yue

doi:10.1063/1.5078951

Cited by 4 publications

(2 citation statements)

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“…Semi-classical Monte Carlo simulations are also starting to emerge in TE materials [242,243,244,245,246,247,248,249]. The advantage of MC is that the computational cost increases linearly with the system size and scattering events can be incorporated relatively easily.…”

Section: Simulation Tools For Electronic Transport In Nanostructuresmentioning

confidence: 99%

Hierarchically nanostructured thermoelectric materials: challenges and opportunities for improved power factors

et al. 2020

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The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriads of materials and their alloys. The ZT figure of merit, which quantifies the performance of a thermoelectric material has more than doubled after decades of inactivity, reaching values larger than two, consistently across materials and temperatures. Central to this ZT improvement is the drastic reduction in the material thermal conductivity due to the scattering of phonons on the numerous interfaces, boundaries, dislocations, point defects, phases, etc., which are purposely included. In these new generation of nanostructured materials, phonon scattering centers of different sizes and geometrical configurations (atomic, nano- and macro-scale) are formed, which are able to scatter phonons of mean-free-paths across the spectrum. Beyond thermal conductivity reductions, ideas are beginning to emerge on how to use similar hierarchical nanostructuring to achieve power factor improvements. Ways that relax the adverse interdependence of the electrical conductivity and Seebeck coefficient are targeted, which allows power factor improvements. For this, elegant designs are required, that utilize for instance non-uniformities in the underlying nanostructured geometry, non-uniformities in the dopant distribution, or potential barriers that form at boundaries between materials. A few recent reports, both theoretical and experimental, indicate that extremely high power factor values can be achieved, even for the same geometries that also provide ultra-low thermal conductivities. Despite the experimental complications that can arise in having the required control in nanostructure realization, in this colloquium, we aim to demonstrate, mostly theoretically, that it is a very promising path worth exploring. We review the most promising recent developments for nanostructures that target power factor improvements and present a series of design ‘ingredients’ necessary to reach high power factors. Finally, we emphasize the importance of theory and transport simulations for materialoptimization, and elaborate on the insight one can obtain from computational tools routinely used in the electronic device communities. Graphical abstract

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Section: Simulation Tools For Electronic Transport In Nanostructuresmentioning

confidence: 99%

Hierarchically nanostructured thermoelectric materials: challenges and opportunities for improved power factors

et al. 2020

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“…The charge carrier depletion near pore edges may largely reduce the carrier concentration ( Tang et al., 2010 ). A potential field can build up to further scatter electrons and holes within the pore-edge depletion region ( Hao and Xiao, 2019 ; Hao et al., 2017b ), which also affects the electrical properties.…”

Section: Resultsmentioning

confidence: 99%