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The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
The thermal transport properties of biphenylene network (BPN), a novel sp2 -hybridized two-dimensional allotrope of carbon atoms recently realized in experiments [Fan et al., Science, 372 852-856 (2021)], are studied using the density…
Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe3 and ZrTe3 make them of interest for possible interconnect applications, and it motivates this study of their thermal…
Molybdenum ditelluride (MoTe2) is an unique transition metal dichalcogenide owing to its energetically comparable 1H and 1T prime phases. This implies a high chance of coexistence of 1H-1T prime heterostructures which poses great complexity…
Hydrodynamic second sound can be generated by heat pulses when the phonon-phonon interaction is dominantly momentum conserving, and the propagation of the temperature field becomes wavelike rather than diffusive. While the Boltzmann…
We determine the size effect on the lattice thermal conductivity of nanoscale wire and multilayer structures formed in and by some typical semiconductor materials, using the Boltzmann transport equation and focusing on the Knudsen flow…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal…
Using a full dispersion description of phonons, the thermal conductivities of bulk Si and Bi2Te3 are evaluated using a Landauer approach and related to the conventional approach based on the Boltzmann transport equation. A procedure to…
Nanograined bulk alloys based on bismuth telluride (Bi2Te3) are the dominant materials for room-temperature thermoelectric applications. In numerous studies, existing bulk phonon mean free path (MFP) spectra predicted by atomistic…
We compute the thermal conductivity of monolayer beryllene using the linearized phonon Boltzmann transport equation with interatomic force constants obtained from \textit{ab-initio} calculations. Monolayer beryllene exhibits an impressive…
Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…
Cross-plane heat transport in thin films with thickness comparable to the phonon mean free paths is of both fundamental and practical interest. However, physical insight is difficult to obtain for the cross-plane geometry due to the…
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…
Biphenylene nanotubes (BPNNTs) represent a novel class of carbon-based nanomaterials, constructed by rolling a biphenylene network (BPN) monolayer into a one-dimensional tubular structure. In this study, the thermal transport properties of…
Recent advancements in thermal conductivity modulating strategies have shown promising enhancements to the thermal management capabilities of two-dimensional materials. In this article, both iterative Boltzmann transport equation solution…
Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In this work, we systematically study phonon thermal transport…