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Quantum thermal transport in armchair and zig-zag graphene nanoribbons are investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and…
Accessing the regime of coherent phonon propagation in nanostructures opens enormous possibilities to control the thermal conductivity in energy harvesting devices, phononic circuits, etc. In this paper we show that coherent phonons…
Electronic transport in diatomic molecules (two-level systems) connected to metallic contacts is analyzed in the presence of competing electron-electron and electron-phonon interactions. We show that phonon emission and absorption processes…
We investigate the rectification of heat current carried by electrons through a double quantum dot (DQD) system under a temperature bias. The DQD can be realized by molecules such as suspended carbon nanotube and be described by the…
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
Thermal runaway in lithium-ion batteries is governed by the poorly-understood initiation phase, where localised heating introduces instability. Here we identify the three key components that trigger thermal runaway, decreases in local…
A comprehensive rational thermal material design paradigm requires the ability to reduce and enhance the thermal conductivities of nanomaterials. In contrast to the existing ability to reduce the thermal conductivity, methods that allow to…
Conventional approaches for modulating thermal conductivity usually rely on structural modifications and therefore cannot achieve reversible in situ regulation. Targeted phonon excitation has recently emerged as a promising strategy for…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under…
The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear…
Electronic devices composed of single molecules constitute the ultimate limit in the continued downscaling of electronic components. A key challenge for single-molecule electronics is to control the temperature of these junctions.…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…