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The lattice thermal conductivity of crystalline Si nanowires is calculated. The calculation uses complete phonon dispersions, and does not require any externally imposed frequency cutoffs. No adjustment to nanowire thermal conductivity…
The phonon dispersion, density of states, Gr\"{u}neisen parameters, and the lattice thermal conductivity of single- and multi-layered boron nitride were calculated using first-principles methods. For the bulk {\it h}-BN we also report the…
We present experimental and theoretical investigations of phonon thermal transport in (LaMnO$_3$)$_m$/(SrMnO$_3$)$_n$ superlattices (LMO/SMO SLs) with the thickness of individual layers $m,n = 3 - 10\;$ u.c. and the thickness ratio $m/n =…
High bias electrical transport characteristics of freely suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at 250-400K in vacuum and various gases. Self-heating is exploited to examine the temperature dependence of…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
Lattice thermal conductivities (LTCs) of \alpha-, \beta-, and \gamma-Si$_3$N$_4$ single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-time approximation of the linearized phonon…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
Low thermal conductance of metal contacts is one of the main challenges in thermal management of nanoscale devices of graphene and other 2D materials. Previous attempts to search for metal contacts with high thermal conductance yielded…
Modifying phonon thermal conductivity in nanomaterials is important not only for fundamental research but also for practical applications. However, the experiments on tailoring the thermal conductivity in nanoscale, especially in…
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…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Very recently, a novel two-dimension (2D) MXene, MoSi$_2$N$_4$, was successfully synthesized with excellent ambient stability, high carrier mobility, and moderate band gap (Science 369, 670, 2020). In this work, the intrinsic lattice…
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…
Non-diffusive thermal transport has gained extensive research interest recently due to its important implications on fundamental understanding of material phonon mean free path distributions and many nanoscale energy applications. In this…
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,…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
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…