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Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
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…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…
Amorphous Si (a-Si) nanostructures are ubiquitous in numerous electronic and optoelectronic devices. Amorphous materials are considered to possess the lower limit to the thermal conductivity (k), which is ~1 W/m-K for a-Si. However, recent…
Thermal conductivity is an important property for almost all applications involving heat transfer, ranging from energy and microelectronics to food processing and textiles. The theory and modeling of crystalline materials is in some sense a…
The low temperature properties of glass are distinct from those of crystals due to the presence of poorly understood low-energy excitations. The tunneling model proposes that these are atoms tunneling between nearby equilibria, forming…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
Mechanical shear deformations lead, in some cases, to effects similar to those resulting from ion irradiation. Here we characterize the effects of shear velocity and temperature on amorphous silicon (\aSi) modelled using classical molecular…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Pure amorphous solids are traditionally considered to set the lower bound of thermal conductivity due to their disordered atomic structure that impedes vibrational energy transport. However, the lower limits for thermal conductivity in…