Research Topic

Computational Advances in Nanostructured Energy Materials

About this Research Topic

A number of energy materials have benefited from nanostructuring and novel nanostructured energy materials continue to emerge. One example is thermoelectric converters, sometimes referred to as Peltier junctions, which are solid-state heat engines that rely on the Seebeck and Peltier effects to convert between heat and electricity. Having no moving parts, they are robust and scalable so they could potentially be integrated into a variety of electronic circuits and wearables, enabling novel applications ranging from scavenging of waste heat to integrated thermal management in chips. However, their conversion efficiency remains somewhat limited by the interdependence between charge and heat transport. Over the last few decades, tremendous efforts have been devoted to breaking this interdependence and boosting the dimensionless figure-of-merit ZT in thermoelectrics. Similarly, photovoltaic conversion has grown steadily in conversion efficiency, in part owing to nanostructured materials such as multi-junction and nanowire solar cells. Supercapacitors and batteries have also benefitted from the increased surface area of electrodes through nanostructuring.
Significant advances in energy materials have come from nanostructuring. For example, numerous works have taken advantage of the order-of-magnitude difference in the mean free paths of electrons and phonons. Nanoscale features tuned to lower thermal conductivity while leaving electrical conductivity unchanged have been widely explored. Periodic potentials that filter out only carriers having high kinetic energies have also been demonstrated, while superlattice heterostructures and nanocomposites capable of taking advantage of one or more of these approaches have been grown and measured. However, nanostructuring is not always guaranteed to boost desirable properties and improve metrics in all energy materials. The nanoscale features must be carefully selected to lead to improvements. Optimizing the combination of nanoscale features that bring about increases in performance therefore requires detailed numerical simulation, often bridging disparate length scales and physical phenomena. This research topic aims to bring together computational, theoretical, and numerical advances in physics, materials, and engineering disciplines.
This topic is devoted to all recent advances in applying numerical simulation to deliver on the promise of improved thermoelectric efficiency. Topics of interest include, but are not limited to:
1. Boltzmann transport approaches
2. Density functional theory for electronic and vibrational structure
3. Molecular Dynamics simulation
4. Non-equilibrium Green’s Functions for electron, phonon, and coupled transport
5. Wigner equation formalism for electron or phonon transport
6. Scattering mechanisms, particularly interface/boundary scattering
7. Interfacial/boundary thermal resistance
8. Monte Carlo methods for electron and phonon transport
9. Machine learning techniques for the discovery of novel materials, force fields, or other properties related to electron or phono transport
10. Coupled electro-thermal transport
11. Multi-scale and multi-physics approaches
12. Multi-junction, nanowire, and hot carrier solar cells
13. Carrier hopping simulation for organic and disordered materials
14. Hydrodynamic transport of phonons or electrons
15. Design and optimization of nanostructured materials for higher TE performance
16. Simulation-based advances in energy storage technologies


Keywords: Thermoelectric, Nanostructures, molecular dynamics simulation, Monte Carlo, Machine learning, electro-thermal transport, energy materials, solar cells, batteries


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

A number of energy materials have benefited from nanostructuring and novel nanostructured energy materials continue to emerge. One example is thermoelectric converters, sometimes referred to as Peltier junctions, which are solid-state heat engines that rely on the Seebeck and Peltier effects to convert between heat and electricity. Having no moving parts, they are robust and scalable so they could potentially be integrated into a variety of electronic circuits and wearables, enabling novel applications ranging from scavenging of waste heat to integrated thermal management in chips. However, their conversion efficiency remains somewhat limited by the interdependence between charge and heat transport. Over the last few decades, tremendous efforts have been devoted to breaking this interdependence and boosting the dimensionless figure-of-merit ZT in thermoelectrics. Similarly, photovoltaic conversion has grown steadily in conversion efficiency, in part owing to nanostructured materials such as multi-junction and nanowire solar cells. Supercapacitors and batteries have also benefitted from the increased surface area of electrodes through nanostructuring.
Significant advances in energy materials have come from nanostructuring. For example, numerous works have taken advantage of the order-of-magnitude difference in the mean free paths of electrons and phonons. Nanoscale features tuned to lower thermal conductivity while leaving electrical conductivity unchanged have been widely explored. Periodic potentials that filter out only carriers having high kinetic energies have also been demonstrated, while superlattice heterostructures and nanocomposites capable of taking advantage of one or more of these approaches have been grown and measured. However, nanostructuring is not always guaranteed to boost desirable properties and improve metrics in all energy materials. The nanoscale features must be carefully selected to lead to improvements. Optimizing the combination of nanoscale features that bring about increases in performance therefore requires detailed numerical simulation, often bridging disparate length scales and physical phenomena. This research topic aims to bring together computational, theoretical, and numerical advances in physics, materials, and engineering disciplines.
This topic is devoted to all recent advances in applying numerical simulation to deliver on the promise of improved thermoelectric efficiency. Topics of interest include, but are not limited to:
1. Boltzmann transport approaches
2. Density functional theory for electronic and vibrational structure
3. Molecular Dynamics simulation
4. Non-equilibrium Green’s Functions for electron, phonon, and coupled transport
5. Wigner equation formalism for electron or phonon transport
6. Scattering mechanisms, particularly interface/boundary scattering
7. Interfacial/boundary thermal resistance
8. Monte Carlo methods for electron and phonon transport
9. Machine learning techniques for the discovery of novel materials, force fields, or other properties related to electron or phono transport
10. Coupled electro-thermal transport
11. Multi-scale and multi-physics approaches
12. Multi-junction, nanowire, and hot carrier solar cells
13. Carrier hopping simulation for organic and disordered materials
14. Hydrodynamic transport of phonons or electrons
15. Design and optimization of nanostructured materials for higher TE performance
16. Simulation-based advances in energy storage technologies


Keywords: Thermoelectric, Nanostructures, molecular dynamics simulation, Monte Carlo, Machine learning, electro-thermal transport, energy materials, solar cells, batteries


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

08 July 2022 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

08 July 2022 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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