Related papers: Exploring Thermal Transport in Electrochemical Ene…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
2D materials (2DM) and their heterostructures (2D + nD, n = 0,1,2,3) hold significant promise for applications in Electrochemical Energy Storage Systems (EESS), such as batteries. 2DM can serve as van der Waals (vdW) slick interface between…
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…
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…
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…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and applications ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of…
First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…
Confinement of the electron gas along one of the spatial directions opens an avenue for studying fundamentals of quantum transport along the side of numerous practical electronic applications, with high-electron-mobility transistors being a…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
With the advances in materials and integration of electronics and thermoelectrics, the demand for novel crystalline materials with ultimate high/low thermal conductivity is increasing. However, search for optimal thermal materials is…
Following demands for materials with peculiar transport properties, e.g. in magnetoelectronics or thermoelectrics, there is a need for materials modeling at the quantum-mechanical level. We combine density-functional with various…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Two-dimensional (2D) materials family with its many members and different properties has recently drawn great attention. Thanks to their atomic thickness and smooth surface, 2D materials can be constructed into heterostructures or…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
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…
Thermal behavior has become a first-order constraint in advanced 2.5D/3D integrated circuits (ICs) and heterogeneous packages. As power densities rise and multiple active dies are vertically integrated, heat removal paths become…
Although the electrical transport properties of mesoscopic metallic samples have been investigated extensively over the past two decades, the thermal properties have received far less attention. This may be due in part to the difficulty of…
Hierarchically nanostructured materials, where disorder is introduced in various length scales (at the atomic scale, the nanoscale, and the mesoscale) is one of the most promising directions to achieve extremely low thermal conductivities…