Hui-Qiong Wang

Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility

Graphene is an outstanding material with ultrahigh thermal conductivity. Its thermal transfer properties under various strains are studied by reverse nonequilibrium molecular dynamics. Based on the unique two-dimensional structure of graphene, the distinctive geometries of graphene sheets and graphene nanoribbons with large flexibility and their intriguing thermal properties are demonstrated under strains. For example, the corrugation under uniaxial compression and helical structure under light torsion, as well as tube-like structure under strong torsion, exhibit enormously different thermal conductivity. The important robustness of thermal conductivity is found in the corrugated and helical configurations of graphene nanoribbons. Nevertheless, thermal conductivity of graphene is very sensitive to tensile strain. The relationship among phonon frequency, strain and thermal conductivity are analyzed. A similar trend line of phonon frequency dependence of thermal conductivity is observed for armchair graphene nanoribbons and zigzag graphene nanoribbons. The unique thermal properties of graphene nanoribbons under strains suggest their great potentials for nanoscale thermal managements and thermoelectric applications.

An all-inorganic type-II heterojunction array with nearly full solar spectral response based on ZnO/ZnSe core/shell nanowires

Well-aligned ZnO/ZnSe core/shell nanowire arrays with type-II energy alignment are synthesized via a two-step chemical vapor deposition method. Morphology and structure studies reveal a transition layer of wurtzite ZnSe between the wurtzite ZnO core and the cubic ZnSe shell. Type-II interfacial transitions are observed in the spectral region from visible to near infrared in transmission and photoluminescence. More significantly, for the first time, the interfacial transition is shown to extend the photoresponse of the prototype photovoltaic device based on the coaxial nanowire array to a threshold much below the bandgap of either component (3.3 and 2.7 eV, respectively) at 1.6 eV, with an external quantum efficiency of ∼4% at 1.9 eV and 9.5% at 3 eV. These results represent a major advance towards the realization of all-inorganic type-II heterojunction photovoltaic devices in an optimal device architecture.

Graphene-nanotube 3D networks: intriguing thermal and mechanical properties

Carbon-based nanomaterials have drawn strong interest for potential applications due to their extraordinary stability and unique mechanical, electrical and thermal properties. For the minimization of microelectronics/micromechanics circuits, bridging the low dimensional microscopic structure and mesoscopic modeling is indispensable. Graphene and carbon nanotubes are suggested as ideal ‘building blocks’ for the bottom-up strategy, and recently the integration of both materials has stimulated research interests. In this work we investigated the thermal and mechanical performance in the pillared-graphene – constructed by combining graphene sheets and carbon nanotubes to create a three-dimensional nano network. Reverse non-equilibrium molecular dynamics simulations were carried out to analyze the thermal transport behavior. The obtained thermal conductivities are found to be possibly isotropic in two specific directions or highly anisotropic for certain structure configurations. In the mechanical performance analysis, tensile deformations are loaded along graphene plane and along tube axis. The elongation responses and stress-strain relations are observed to be nearly linear, and the calculated strength, fracture strain and Youngs moduli are lower than the pristine graphene or carbon nanotubes. The alterations in the thermal and mechanical performances are ascribed to the bond conversion on the junctions.

Tuning the indirect-direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: A quasiparticle GW study

We have calculated the electronic properties of graphene and SiC, GeC and SnC monolayers in a two-dimensional graphene-like honeycomb structure under various strained conditions using first principles calculations based on density functional theory and the quasiparticle GW approximation. Our results show that the indirect–direct band gap transition of group-IV carbides can be tuned by strain, which indicates a possible new route for tailoring the electronic properties of ultrathin nanofilms through strain engineering.

Morphology Control of Nanostructures: Na-Doped PbTe–PbS System

The morphology of crystalline precipitates in a solid-state matrix is governed by complex but tractable energetic considerations driven largely by volume strain energy minimization and anisotropy of interfacial energies. Spherical precipitate morphologies are favored by isotropic systems, while anisotropic interfacial energies give energetic preference to certain crystallographically oriented interfaces, resulting in a faceted precipitate morphology. In conventional solid-solution precipitation, a precipitates morphological evolution is mediated by surface anchoring of capping molecules, which dramatically alter the surface energy in an anisotropic manner, thereby providing exquisite morphology control during crystal growth. Herein, we present experimental evidence and theoretical validation for the role of a ternary element (Na) in controlling the morphology of nanoscale PbS crystals nucleating in a PbTe matrix, an important bulk thermoelectric system. The PbS nanostructures formed by phase separation from a PbI(2)-doped or undoped PbTe matrix have irregular morphologies. However, replacing the iodine dopant with Na (1-2 mol %) alters dramatically the morphology of the PbS precipitates. Segregation of Na at PbTe/PbS interfaces result in cuboidal and truncated cuboidal morphologies for PbS. Using analytical scanning/transmission electron microscopy and atom-probe tomography, we demonstrate unambiguously that Na partitions to the precipitates and segregates at the matrix/precipitate interfaces, inducing morphological anisotropy of PbS precipitates. First-principles and semiclassical calculations reveal that Na as a solute in PbTe has a higher energy than in PbS and that Na segregation at a (100) PbTe/PbS interface decreases the total energy of matrix/precipitate system, resulting in faceting of PbS precipitates. These results provide an impetus for a new strategy for controlling morphological evolution in matrix/precipitate systems, mediated by solute partitioning of ternary additions.

Electronic structure of antimonene grown on Sb2Te3 (111) and Bi2Te3 substrates

We explore the formation of single bilayer Sb(111) ultrathin film (Antimonene) on Bi2Te3 and Sb2Te3 substrates for the first time, which is theoretically predicated to be a robust trivial semiconductor but can be tuned to a 2D TI by reducing the buckling height. From angle-resolved photoemission spectroscopy measurements, the antimonene can be well grown on the two surfaces and shows clear band dispersion. The electronic structure of the antimonene shows similar character on the two surfaces, but due to the interfacial strain effect, the bands of antimonene on Bi2Te3 are flatter than on Sb2Te3, which attributes to Bi2Te3 substrate lattice constants lager than Sb2Te3. At the same time, the charge transfer effect is also observed through core level shift, which influences the band dispersion simultaneously.

Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

Author(s): Fan, Z; Pereira, LFC; Wang, HQ; Zheng, JC; Donadio, D; Harju, A | Abstract:

High thermal conductivity of hexagonal boron nitride laminates

Two-dimensional materials are characterised by a number of unique physical properties which can potentially make them useful to a wide diversity of applications. In particular, the large thermal conductivity of graphene and hexagonal boron nitride has already been acknowledged and these materials have been suggested as novel core materials for thermal management in electronics. However, it was not clear if mass produced flakes of hexagonal boron nitride would allow one to achieve an industrially-relevant value of thermal conductivity. Here we demonstrate that laminates of hexagonal boron nitride exhibit thermal conductivity of up to 20 W/mK, which is significantly larger than that currently used in thermal management. We also show that the thermal conductivity of laminates increases with the increasing volumetric mass density, which creates a way of fine-tuning its thermal properties.

High anisotropy of fully hydrogenated borophene

We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a- and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30 along the b-direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS2), borophane presents the most remarkable anisotropy in in-plane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a- and b-direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability.

Enhanced thermoelectric performance in three-dimensional superlattice of topological insulator thin films

We show that certain three-dimensional (3D) superlattice nanostructure based on Bi2Te3 topological insulator thin films has better thermoelectric performance than two-dimensional (2D) thin films. The 3D superlattice shows a predicted peak value of ZT of approximately 6 for gapped surface states at room temperature and retains a high figure of merit ZT of approximately 2.5 for gapless surface states. In contrast, 2D thin films with gapless surface states show no advantage over bulk Bi2Te3. The enhancement of the thermoelectric performance originates from a combination of the reduction of lattice thermal conductivity by phonon-interface scattering, the high mobility of the topologically protected surface states, the enhancement of Seebeck coefficient, and the reduction of electron thermal conductivity by energy filtering. Our study shows that the nanostructure design of topological insulators provides a possible new way of ZT enhancement.