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The thermal conductivity of silicon nanowires (SiNWs) is investigated by molecular dynamics (MD) simulation. It is found that the thermal conductivity of SiNWs can be reduced exponentially by isotopic defects at room temperature. The thermal conductivity reaches the minimum, which is about 27% of that of pure 28Si NW, when doped with fifty percent isotope atoms. The thermal conductivity of isotopic-superlattice structured SiNWs depends clearly on the period of superlattice. At a critical period of 1.09 nm, the thermal conductivity is only 25% of the value of pure Si NW. An anomalous enhancement of thermal conductivity is observed when the superlattice period is smaller than this critical length. The ultra-low thermal conductivity of superlattice structured SiNWs is explained with phonon spectrum theory.
Porous materials provide a large surface to volume ratio, thereby providing a knob to alter fundamental properties in unprecedented ways. In thermal transport, porous nanomaterials can reduce thermal conductivity by not only enhancing phonon scatteri
An ultralow lattice thermal conductivity of 0.14 W$cdot$ m$^{-1} cdot$ K$^{-1}$ along the $vec b$ axis of As$_2$Se$_3$ single crystals was obtained at 300 K by first-principles calculations involving the density functional theory and the resolution o
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin direction. At hig
We study the dependence of thermal conductivity of single walled nanotubes (SWNT) on chirality and isotope impurity by nonequilibrium molecular dynamics method with accurate potentials. It is found that, contrary to electronic conductivity, the therm
From next generation gas turbines to scavenging waste heat from car exhausts, finding new materials with ultra-low thermal conductivity ($kappa$) has the potential to lead to large gains in device efficiency. Crystal structures with inherently low $k