Multiscale analysis of phonon mediated dissipation in crystalline solids

In this study, we develop a multiscale method to study intrinsic damping in nano-structure. Vibrational frequencies in the range of few GHz are considered. Deformation of the structure, at such high rates of vibration, results in a nonequilibrium phonon distribution. The condition of local equilibrium, as is often used in the existing mutli-scale approaches, no longer remains valid. The nonequilibrium phonon population results in the absorption of energy from the mechanical deformation and manifests itself as macroscopic dissipation. In this study, we develop constitutive relation for the stress tensor under such nonequilibrium condition. The stress tensor is decomposed into equilibrium and nonequilibrium components. The equilibrium component of the stress tensor is obtained using finite temperature quasi-harmonic methods (QHM). A visco-elastic relation is obtained for the nonequilibrium component. The different parameters, for the developed constitutive law, are obtained from the underlying interatomic potential. A modified QHM approach is used to obtain the stress relaxation rate. We first consider the case of ideal crystalline solids and study dissipation rate as a function of frequency and different strain state. Dissipation rate is computed in terms of dimensionless Q factor. The results from the analyses are compared with those obtained from nonequilibrium molecular dynamics simulations. The case of nano-structure is, then, considered. The role of surface on the Q factor is studied and compared with atomistic results

Capacitive Sensing of Intercalated H2O Molecules Using Graphene

Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of the device. It is well-known that water can be trapped underneath graphene and its host substrate, however, the electrical effect of water beneath graphene and the dynamics of how it changes with different ambient conditions has not been quantified. Here, using a metal-oxide-graphene variable-capacitor (varactor) structure, we show that graphene can be used to capacitively sense the intercalation of water between graphene and HfO2 and that this process is reversible on a fast time scale. Atomic force microscopy is used to confirm the intercalation and quantify the displacement of graphene as a function of humidity. Density functional theory simulations are used to quantify the displacement of graphene induced by intercalated water and also explain the observed Dirac point shifts as being due to the combined effect of water and oxygen on the carrier concentration in the graphene. Finally, molecular dynamics simulations indicate that a likely mechanism for the intercalation involves adsorption and lateral diffusion of water molecules beneath the graphene.Comment: E.J.O. and R.M. made an equal contribution to this wor

Strain Modulation of Graphene by Nanoscale Substrate Curvatures: A Molecular View

Spatially nonuniform strain is important for engineering the pseudomagnetic field and band structure of graphene. Despite the wide interest in strain engineering, there is still a lack of control on device-compatible strain patterns due to the limited understanding of the structure-strain relationship. Here, we study the effect of substrate corrugation and curvature on the strain profiles of graphene via combined experimental and theoretical studies of a model system: graphene on closely packed SiO2 nanospheres with different diameters (20-200 nm). Experimentally, via quantitative Raman analysis, we observe partial adhesion and wrinkle features and find that smaller nanospheres induce larger tensile strain in graphene, theoretically, molecular dynamics simulations confirm the same microscopic structure and size dependence of strain and reveal that a larger strain is caused by a stronger, inhomogeneous interaction force between smaller nanospheres and graphene. This molecular-level understanding of the strain mechanism is important for strain engineering of graphene and other two-dimensional materials.Comment: Nano Letters (2018

Selective filling of n-hexane in a tight nanopore

Partial funding for Open Access provided by the UMD Libraries' Open Access Publishing Fund.Molecular sieving may occur when two molecules compete for a nanopore. In nearly all known examples, the nanopore is larger than the molecule that selectively enters the pore. Here, we experimentally demonstrate the ability of single-wall carbon nanotubes with a van der Waals pore size of 0.42 nm to separate n-hexane from cyclohexane—despite the fact that both molecules have kinetic diameters larger than the rigid nanopore. This unexpected finding challenges our current understanding of nanopore selectivity and how molecules may enter a tight channel. Ab initio molecular dynamics simulations reveal that n-hexane molecules stretch by nearly 11.2% inside the nanotube pore. Although at a relatively low probability (28.5% overall), the stretched state of n-hexane does exist in the bulk solution, allowing the molecule to enter the tight pore even at room temperature. These insights open up opportunities to engineer nanopore selectivity based on the molecular degrees of freedom.https://doi.org/10.1038/s41467-020-20587-

Laterally extended atomically precise graphene nanoribbons with improved electrical conductivity for efficient gas sensing

Narrow atomically precise graphene nanoribbons hold great promise for electronic and optoelectronic applications, but the previously demonstrated nanoribbon-based devices typically suffer from low currents and mobilities. In this study, we explored the idea of lateral extension of graphene nanoribbons for improving their electrical conductivity. We started with a conventional chevron graphene nanoribbon, and designed its laterally extended variant. We synthesized these new graphene nanoribbons in solution and found that the lateral extension results in decrease of their electronic bandgap and improvement in the electrical conductivity of nanoribbon-based thin films. These films were employed in gas sensors and an electronic nose system, which showed improved responsivities to low molecular weight alcohols compared to similar sensors based on benchmark graphitic materials, such as graphene and reduced graphene oxide, and a reliable analyte recognition. This study shows the methodology for designing new atomically precise graphene nanoribbons with improved properties, their bottom-up synthesis, characterization, processing and implementation in electronic devices

Computational Prototyping Tools and Techniques

Contains reports on five research projects.Industry Consortium (Mobil, Statoil, DNV Software, Shell, OTRC, Petrobras, NorskHydro, Exxon, Chevron, SAGA, NSWC)U.S. Navy - Office of Naval ResearchAnalog DevicesDefense Advanced Research Projects Agency Contract J-FBI-95-215Cadence Design SystemsHarris SemiconductorMAFET ConsortiumMotorola SemiconductorDefense Advanced Research Projects AgencyMultiuniversity Research InitiativeSemiconductor Research CorporationIBM Corporatio

Custom Integrated Circuits

Contains table of contents for Part III, table of contents for Section 1 and reports on eleven research projects.IBM CorporationMIT School of EngineeringNational Science Foundation Grant MIP 94-23221Defense Advanced Research Projects Agency/U.S. Army Intelligence Center Contract DABT63-94-C-0053Mitsubishi CorporationNational Science Foundation Young Investigator Award Fellowship MIP 92-58376Joint Industry Program on Offshore Structure AnalysisAnalog DevicesDefense Advanced Research Projects AgencyCadence Design SystemsMAFET ConsortiumConsortium for Superconducting ElectronicsNational Defense Science and Engineering Graduate FellowshipDigital Equipment CorporationMIT Lincoln LaboratorySemiconductor Research CorporationMultiuniversity Research IntiativeNational Science Foundatio