Related papers: First-Principles Prediction of Electronic Transpor…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Two-dimensional materials and their heterostructures have enormous applications in Electrochemical Energy Storage Systems (EESS) such as batteries. A comprehensive and solid understanding of these materials' thermal transport and mechanism…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Thermoelectric materials can achieve direct energy conversion between electricity and heat, thus can be applied to waste heat harvesting and solid-state cooling. The discovery of new thermoelectric materials is mainly based on experiments…
Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamentally expanded the choices of industries such as materials…
Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
There has been an increasing demand for materials with special thermal properties, whereas experimental discovery is high-cost and time-consuming. The emerging discipline `Materials Informatics' is an effective approach that can accelerate…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
We analyze the cross-plane miniband transport in n-doped [001] silicon (Si)/germanium (Ge) superlattices using an effective mass approximation (EMA) approach that correctly accounts for the indirect nature of the Si and Ge band gaps.…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
We review the status of the understanding of single-electron transport (SET) devices with respect to their applicability in metrology. Their envisioned role as the basis of a high-precision electrical standard is outlined and is discussed…
We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
In this review, we discuss the impact of interfaces and heterojuctions on the electronic and thermoelectric transport properties of materials. We review recent progress in understanding electronic transport in two-dimensional (2D) materials…