Modeling, Characterization and Production of Nanomaterials

Professor Vinod Tewary, National Institute for Standards and Technology (NIST), USA Professor Yong Zhang, University of North Carolina, USA.

• List of contributorsWoodhead Publishing Series in Electronic and Optical MaterialsPart One: Modeling techniques for nanomaterials1: Multiscale modeling of nanomaterials: recent developments and future prospectsAbstract1.1 Introduction1.2 Methods1.3 Nanomaterials1.4 Application examples1.5 Conclusion2: Multiscale Green’s functions for modeling of nanomaterialsAbstractAcknowledgments2.1 Introduction2.2 Green’s function method: the basics2.3 Discrete lattice model of a solid2.4 Lattice statics Green’s function2.5 Multiscale Green’s function2.6 Causal Green’s function for temporal modeling2.7 Application to 2D graphene2.8 Conclusions and future work3: Numerical simulation of nanoscale systems and materialsAbstractAcknowledgments3.1 Introduction3.2 Molecular statics and dynamics: an overview3.3 Static calculations of strain due to interface3.4 Dynamic calculations of kinetic frictional properties3.5 Fundamental properties of dynamic ripples in graphene3.6 Conclusions and general remarksDisclaimerPart Two: Characterization techniques for nanomaterials4: TEM studies of nanostructuresAbstractAcknowledgments4.1 Introduction4.2 Polarity determination and stacking faults of 1D ZnO nanostructures4.3 Structure analysis of superlattice nanowire by TEM: a case of SnO2 (ZnO:Sn)n nanowire4.4 TEM analysis of 1D nanoheterostructure4.5 Concluding remarks5: Characterization of strains and defects in nanomaterials by diffraction techniquesAbstractAcknowledgments5.1 Introduction5.2 Section 1: diffraction profile shift due to residual strains/stresses5.3 Section 1: conclusions5.4 Section 2: diffraction profile broadening due to crystalline defects and strains and their influence on ferroelectric thin films5.5 Section 2: conclusions6: Recent advances in thermal analysis of nanoparticles: methods, models and kineticsAbstract6.1 Introduction6.2 Thermal analysis methods6.3 Thermal analysis of nanoparticle purity and composition6.4 Evaluation of nanoparticle-containing composites6.5 Monitoring kinetics of thermal transitions6.6 Trends in development of thermal analysis for nanoparticles6.7 Conclusions7: Raman spectroscopy and molecular simulation studies of graphitic nanomaterialsAbstract7.1 Introduction7.2 Literature review7.3 Methodology7.4 Temperature-dependent Raman spectra7.5 Application of MD to SWCNT structural analysis7.6 ConclusionPart Three: Structure and properties of nanomaterials: modeling and its experimental applications8: Carbon-based nanomaterialsAbstract8.1 Introduction8.2 Outline8.3 Electronic structure of graphite8.4 Types of CNTs8.5 Types of nanoribbons8.6 DOS and quantum capacitance8.7 CNT tunnel FETs8.8 ITRS requirements—20248.9 Comparison between a CNT-MOSFET and TFET8.10 Carbon nanotube vs. graphene nanoribbon8.11 Summary9: Atomic behavior and structural evolution of alloy nanoparticles during thermodynamic processesAbstract9.1 Introduction9.2 Simulation method9.3 Results and discussion9.4 Conclusions and future outlookPart Four: Nanofabrication and nanodevices: modeling and applications10: Metallic nanoparticles for catalysis applicationsAbstractAcknowledgments10.1 Introduction10.2 Synthesis of nanoalloys and preparation of nanocatalysts10.3 Structural characterizations of nanoalloy catalysts10.4 Applications in heterogeneous catalysis10.5 Summary and future perspectives11: Physical approaches to tuning luminescence process of colloidal quantum dots and applications in optoelectronic devicesAbstract11.1 Introduction11.2 Annealing effect on the luminescence of CQDs and WLE by single-size CQDs11.3 Photooxidation effect on the luminescence of CQDs11.4 Plasmonic coupling effect on the luminescence of CQDs11.5 Microscale fluorescent color patterns realized by plasmonic coupling11.6 CQDs applications in white LEDs11.7 Conclusions and future trends12: Growth of GaN-based nanorod heterostructures (core-shell) for optoelectronics and their nanocharacterizationAbstract12.1 Introduction12.2 MOVPE growth of InGaN/GaN core-shell heterostructures12.3 Nanocharacterization: structure and optics12.4 Conclusions for nitride wire-LEDs practical issues13: Graphene photonic structuresAbstractAcknowledgments13.1 Introduction13.2 Growth of 3C-SiC thin film on Si (111) using MBE13.3 Laser-induced conversion from 3C-SiC thin film to graphene13.4 Patterning of periodic graphene micro- or nanostructure for photonic application13.5 Conclusions14: Nanophotonics: From quantum confinement to collective interactions in metamaterial heterostructuresAbstractAcknowledgments14.1 Introduction14.2 Atomistic modeling of low-dimensional materials: modeling collective modes with DFT14.3 Spectral properties of multilayer structuresDisclaimer14.4 Sources of further information15: Plasma deposition and characterization technologies for structural and coverage optimization of materials for nanopatterned devicesAbstract15.1 Introduction15.2 Need for structural engineering of patterned structures15.3 Deposition technology and source design for nanopatterned devices15.4 Use of advanced metrology on patterned features to optimize deposition technologies and enhance performance of nanopatterned devices15.5 Examples of optimized nanopatterned devices15.6 Commentary on future trends15.7 Instructive sources related to deposition technology and structural engineering of films16: Calculation of bandgaps in nanomaterials using Harbola-Sahni and van Leeuwen-Baerends potentialsAbstracts16.1 Introduction16.2 Band-gap calculations in density-functional theory and derivative discontinuity of Kohn-Sham potential16.3 Kohn-Sham potential in terms of the orbitals: exact exchange and HS potential16.4 Calculation of bandgaps for bulk materials using the HS potential16.5 Density-based calculations using the vLB potential16.6 Application to clusters of graphene and hexagonal boron nitride16.7 Discussion and concluding remarks17: Modeling and simulation of nanomaterials in fluids: nanoparticle self-assemblyAbstractAcknowledgments17.1 Introduction17.2 Experimental techniques17.3 Modeling and analysis17.4 Simulation methods17.5 Statistical inference and model selection17.6 Direct study of nanofluids17.7 Conclusion and future trends17.8 Sources of further information18: Atomistic modeling of nanostructured materials for novel energy applicationAbstract18.1 Introduction18.2 Overview of computational methods18.3 Selected topics of modeling nanomaterials for energy nanotechnology18.4 Summary and perspective19: The mechanical and electronic properties of two-dimensional superlatticesAbstractAcknowledgments19.1 Introduction19.2 Synthesis of 2D hybrid-domain superlattices19.3 Mechanical properties of heterostructures19.4 Electronic properties of hybrid-domain superlattices19.5 Perspectives and concluding remarks20: Nanostructured two-dimensional materialsAbstractAcknowledgments20.1 Layered two-dimensional semiconductors as competitive rivals of graphene20.2 Improvement of fabrication methods for 2D semiconductors20.3 Future trendsIndex