Related papers: Fully coupled electron-phonon transport in two-dim…
We study nonlinear transport effects on the maximum efficiency and power for both inelastic and elastic thermoelectric generators. The former refers to phonon-assisted hopping in double quantum-dots, while the latter is represented by…
Isotopic purification of group IV elements leads to substantial increase in thermal conductivity due to reduced scattering of the phonons. Based on this concept, a simulation study is used to demonstrate the reduction of at least 25 oC in…
Two-dimensional ferroelectric materials are beneficial for power-efficient memory devices and transistor applications. Here, we predict out-of-plane ferroelectricity in a new family of buckled metal oxide (MO; M: Ge, Sn, Pb) monolayers with…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
Nanosized energy storage, energy-harvesting, and functional devices are the three key components for integrated self-power systems. Here, we report on nanoscale electrochemical devices with a nearly three-fold enhanced stored charge under…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
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…
We report electrical transport experiments using the phenomenon of electrical breakdown to perform thermometry that probe the thermal properties of individual multi-walled nanotubes. Our results show that nanotubes can readily conduct heat…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
Engineering phonon transport in physical systems is a subject of interest in the study of materials and plays a crucial role in controlling energy and heat transfer. Of particular interest are non-reciprocal phononic systems, which in…
Freely suspended metallic single-wall carbon nanotubes (SWNTs) exhibit reduced current carrying ability compared to those lying on substrates, and striking negative differential conductance (NDC) at low electric fields. Theoretical analysis…
Density functional theory (DFT) based ab-initio calculations of electronic, phononic, and superconducting properties of 1T MoS2 are reported. The phonon dispersions are computed within density-functional-perturbation-theory (DFPT). We have…
Solid-state thermoelectric devices are currently used in applications ranging from thermocouple sensors to power generators in satellites, to portable air-conditioners and refrigerators. With the ever-rising demand throughout the world for…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
The advancement of nanoscale electronics has been limited by energy dissipation challenges for over a decade. Such limitations could be particularly severe for two-dimensional (2D) semiconductors integrated with flexible substrates or…
Over the past few years, there has been a growing interest in layered transition metal dichalcogenides (TMD) such as molybdenum disulfide (MoS2). Most studies so far have focused on the electronic and optoelectronic properties of…
The phonon thermal contribution to the melting temperature of nano-particles is inspected. The discrete summation of phonon states and its corresponding integration form as an approximation for a nano-particle or for a bulk system have been…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…