We present a novel approach for computing the surface roughness-limited thermal conductivity of silicon nanowires with diameter D<100 nm. A frequency-dependent phonon scattering rate is computed from perturbation theory and related to a description of the surface through the root-mean-square roughness height Delta and autocovariance length L. Using a full phonon dispersion relation, we find a quadratic dependence of thermal conductivity on diameter and roughness as (D/Delta)(2). Computed results show excellent agreement with experimental data for a wide diameter and temperature range (25-350 K), and successfully predict the extraordinarily low thermal conductivity of 2 W m(-1) K-1 at room temperature in rough-etched 50 nm silicon nanowires.

Heat flow in nanomaterials is an important area of study, with both fundamental and technological implications. However, little is known about heat flow in two-dimensional devices or interconnects with dimensions comparable to the phonon mean free path. Here we find that short, quarter-micron graphene samples reach B35% of the ballistic thermal conductance limit up to room temperature, enabled by the relatively large phonon mean free path (B100 nm) in substrate-supported graphene. In contrast, patterning similar samples into nanoribbons leads to a diffusive heat-flow regime that is controlled by ribbon width and edge disorder. In the edge-controlled regime, the graphene nanoribbon thermal conductivity scales with width approximately as BW 1.8±0.3 , being about 100 W m À 1 K À 1 in 65-nm-wide graphene nanoribbons, at room temperature. These results show how manipulation of two-dimensional device dimensions and edges can be used to achieve full control of their heat-carrying properties, approaching fundamentally limited upper or lower bounds.

We model and compare the thermal conductivity of rough semiconductor nanowires (NWs) of Si, Ge, and GaAs for thermoelectric devices. On the basis of full phonon dispersion relations, the effect of NW surface roughness on thermal conductivity is derived from perturbation theory and appears as an efficient way to scatter phonons in Si, Ge, and GaAs NWs with diameter D < 200 nm. For small diameters and large root-mean-square roughness Delta, thermal conductivity is limited by surface asperities and varies quadratically as (D/Delta)(2). At room temperature, our model previously agreed with experimental observations of thermal conductivity down to 2 W m(-1) K(-1) in rough 56 nm Si NWs with Delta = 3 nm. In comparison to Si, we predict here remarkably low thermal conductivity in Ge and GaAs NWs of 0.1 and 0.4 W m(-1) K(-1), respectively, at similar roughness and diameter.

We present a systematic assessment of the structural properties, the electronic density of states, the charge densities, and the phase stabilities of AgInSe2 and AuInSe2 using screened exchange hybrid density functional theory, and compare their properties to those of CuInSe2. For AgInSe2, hybrid density functional theory properly captures several experimentally measured properties, including the increase in the band gap and the change in the direction of the lattice distortion parameter u in comparison to CuInSe2. While the electronic properties of AuInSe2 have not yet been experimentally characterized, we predict it to be a small gap (≈ 0.15 eV) semiconductor. We also present the phase stability of AgInSe2 and AuInSe2 according to screened-exchange density functional theory, and compare the results to predictions from conventional density functional theory, results tabulated from several online materials data repositories, and experiment (when available). In comparison to conventional density functional theory, the hybrid functional predicts phase stabilities of AgInSe2 in better agreement with experiment: discrepancies in the calculated formation enthalpies are reduced by approximately a factor of three, from ≈ 0.20 eV/atom to ≈ 0.07 eV/atom, similar to the improvement observed for CuInSe2. We further predict that AuInSe2 is not a stable phase, and can only be present under non-equilibrium conditions.

Sub-5 nm metallic hafnium diboride (HfB(2)) nanostructures were directly written onto Si(100)-2 × 1:H surfaces using ultrahigh vacuum scanning tunneling microscope (UHV-STM) electron beam induced deposition (EBID) of a carbon-free precursor molecule, tetrakis(tetrahydroborato)hafnium, Hf(BH(4))(4). Scanning tunneling spectroscopy data confirm the metallic nature of the HfB(2) nanostructures, which have been written down to lateral dimensions of ∼2.5 nm. To our knowledge, this is the first demonstration of sub-5 nm metallic nanostructures in an STM-EBID experiment.