相关论文: How chemical functionalization affects the lattice…
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…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but…
Polaron spectral functions are computed for highly doped graphene-on-substrate and other atomically thin graphitic systems using the diagrammatic Monte Carlo technique. The specific aim is to investigate the effects of interaction on…
Thermal switching materials, whose thermal conductivity can be controlled externally, show great potential in contemporary thermal management. Manipulating thermal transport properties through magnetic fields has been accomplished in…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials. These interactions are described by n-th order interatomic force constants (n-IFCs), which can be viewed as high-dimensional tensors…
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
We perform molecular dynamics simulations to investigate the reduction of the thermal conductivity by kinks in silicon nanowires. The reduction percentage can be as high as 70% at room temperature. The temperature dependence of the…
Phonons - quanta of crystal lattice vibrations - reveal themselves in all electrical, thermal and optical phenomena in materials. Nanostructures open exciting opportunities for tuning the phonon energy spectrum and related properties of…
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 microscopic physics behind low lattice thermal conductivity of single crystal rocksalt lead telluride (PbTe) is investigated. Mode-dependent phonon (normal and umklapp) scattering rates and their impact on thermal conductivity were…
Heat transport in low-dimensional systems has attracted enormous attention from both theoretical and experimental aspects due to its significance to the perception of fundamental energy transport theory and its potential applications in the…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…
We consider the deformation potential mechanism of the electron-phonon coupling in metal films and investigate the intensity of the associated heat transfer between the electron and phonon subsystems. The focus is on the temperature region…
Crystalline materials with ultralow thermal conductivity are highly desirable for thermoelectric applications. Many known crystalline materials with low thermal conductivity, including PbTe and Bi2Te3, possess a special kind of chemical…