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The advent of graphene and, more recently, two-dimensional materials has opened new perspectives in electronics, optoelectronics, energy harvesting, and sensing applications. This book, based on a Special Issue published in Nanomaterials – MDPI covers experimental, simulation, and theoretical research on 2D materials and their van der Waals heterojunctions. The emphasis is the physical properties and the applications of 2D materials in state-of-the-art sensors and electronic or optoelectronic devices.

Technology: general issues --- ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics --- ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics

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The advent of graphene and, more recently, two-dimensional materials has opened new perspectives in electronics, optoelectronics, energy harvesting, and sensing applications. This book, based on a Special Issue published in Nanomaterials – MDPI covers experimental, simulation, and theoretical research on 2D materials and their van der Waals heterojunctions. The emphasis is the physical properties and the applications of 2D materials in state-of-the-art sensors and electronic or optoelectronic devices.

ZnO/WS2 --- ZnO/WSe2 --- photocatalysis --- hybrid density functional --- copper vanadate --- photoanode --- water splitting --- graphene oxide --- Stone–Wales defected graphene --- half-metallocene --- adsorption energy --- density of states --- and magnetic property --- palladium selenide monolayer --- physical properties --- light-harvesting performance --- type-II heterostructure --- first principles calculations --- 2D materials --- field effect transistors --- PMMA --- tungsten diselenide --- graphene/MoS2 heterostructure --- optical properties --- electronic structure --- Layer-dependent --- Indium Selenide --- density functional theory --- work function --- MXene --- Ti3C2Tx --- transition metal dichalcogenides --- surface plasmon resonance --- sensitivity --- CdS/g-C3N4 --- strain-tunable --- WS2 --- large-area --- CVD --- fluorescence emission --- Raman mapping --- mechanical behaviors --- electronic properties --- photocatalytic properties --- graphene --- Schottky barrier --- diode --- photodetector --- heterojunction --- MOS (Metal Oxide Semiconductor) capacitor --- responsivity --- transition metal dichalcogenide --- van der Waals heterostructure --- photodetection --- photovoltaics

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Due to their unique size-dependent physicochemical properties, nanostructured thin films are used in a wide range of applications from smart coating and drug delivery to electrocatalysis and highly-sensitive sensors. Depending on the targeted application and the deposition technique, these materials have been designed and developed by tuning their atomic-molecular 2D- and/or 3D-aggregation, thickness, crystallinity, and porosity, having effects on their optical, mechanical, catalytic, and conductive properties. Several open questions remain about the impact of nanomaterial production and use on environment and health. Many efforts are currently being made not only to prevent nanotechnologies and nanomaterials from contributing to environmental pollution but also to design nanomaterials to support, control, and protect the environment. This Special Issue aims to cover the recent advances in designing nanostructured films focusing on environmental issues related to their fabrication processes (e.g., low power and low cost technologies, the use of environmentally friendly solvents), their precursors (e.g., waste-recycled, bio-based, biodegradable, and natural materials), their applications (e.g., controlled release of chemicals, mimicking of natural processes, and clean energy conversion and storage), and their use in monitoring environment pollution (e.g., sensors optically- or electrically-sensitive to pollutants)

polyhydroxibutyrate --- graphene oxide --- nanostructured films --- iridescence --- carbon nanotube --- corrosion --- biomaterial --- powders --- adsorption energy --- UPD --- plasma irradiation --- metallic nanoparticles --- STM --- nanospiral --- PA-PVD --- light trapping --- ruthenium --- aqueous dispersion --- DFT --- monomer synthesis --- ultrathin films --- galvanic displacement --- quantum confinement --- rod coating --- nanocomposite conductive polymers --- nanocrystalline cellulose --- phase transition performance --- La2O3 passivation layer --- interfacial energy --- lamination --- lysozyme --- nanofibrous membranes --- H2TPP --- poly(dimethylacrylamide) --- iron oxides --- water filtration --- hybrid deposition system --- Pt thin deposits --- reinforced --- wires --- self-assembly --- composite gel --- electron–phonon coupling --- barrier material --- PAS device --- hydrogel --- nanoscratch --- thin film --- polymeric matrix --- SEM --- silver --- sputtering --- optical transmittance --- wound dressing --- agarose --- XPEEM --- CERAMIS® --- highly oriented pyrolytic graphite --- FeO --- Raman scattering --- model system --- XPS --- photocatalysis --- photovoltaics --- atomic layer deposition --- chirality --- structural characterization --- polystyrene --- nanofiber --- 2D growth --- nanostructure --- biomedical --- VOCs selectivity --- silicon thin film --- electrodeposition --- electrocatalysis --- SLRR --- chemosensor --- CaxCoO2 --- spin coating --- nanocomposites --- Al2O3 --- metal-organic framework --- nanocoating of SiOx --- platinum --- symmetry --- PECVD --- thermal analysis --- first-principles calculation --- electrical properties --- biomimetic solvent sensors --- modulation structure --- nanofibers --- mercury vapors adsorbing layer --- hydrogenated amorphous carbon films --- phase transformation --- birefringence --- nanostructured back reflectors --- mesoporous --- silk sericin --- polymer nanoparticles --- LEEM --- SorpTest --- InAlN --- metamaterial --- microparticle deposition --- CdTe --- homogeneity --- luminous transmittance --- LDH --- hybrid material --- scaffolds --- MgO --- polystyrene sphere assisted lithography --- Ge surface engineering --- epitaxial growth --- AuNPs --- Kr physisorption --- plasma deposition --- ReB2/TaN multilayers --- vanadium dioxide --- FIB --- mask --- self-catalysed --- mesoporous graphene --- coating --- post-treatment --- Mg alloy --- photonic nanostructures --- ink --- deposition --- Mueller matrix --- electrospinning deposition --- polar semiconductors --- zinc oxide --- thin films --- Fe3O4 --- TiO2NPs --- mechanical flexibility --- hazardous organic solvents --- permeation --- interfacial model --- microscopy --- LEED --- electrical conductivity --- PVD

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A collection of 18 scientific papers written in honor of Professor Karlheinz Schwarz's 80th birthday. The main topics include spectroscopy, excited states, DFT developments, results analysis, solid states, and surfaces.

density functional theory --- Coulomb systems --- excited states --- nodal variational principle --- DFT --- anatase TiO2(101) surface --- adsorption energy --- Bader charge --- helium atom --- screened Coulomb potential --- variational Monte Carlo method --- Lagrange mesh method --- comparison theorem --- TD-DFT --- MC-PDFT --- Lie–Clementi --- Colle–Salvetti --- OLEDs --- subphthalocyanines --- UV–visible spectra --- axial substituents --- peripheral substituents --- time-dependent DFT --- hexatetra-carbon --- electrical properties --- molecular aggregates --- singlet excitons --- triplet excitons --- TDDFT --- charge-transfer states --- charge-resonance states --- Frenkel states --- localized excitations --- diabatic states --- adiabatic states --- semiconductors --- oscillator strength --- hybrid exchange-correlation functional --- non-local potential --- statistics --- methods comparison --- benchmarking --- band gaps --- atomization energy --- DFT codes --- electronic structure calculation --- numerical accuracy and precision --- kinetic functional --- Yukawa potential --- periodic DFTB --- deMonNano --- graphene --- graphite --- benzene dimers --- deposited benzene --- supported clusters --- weighted mulliken charges --- LAPW method --- APW+lo method --- all-electron DFT --- density matrix functional embedding --- density-functional theory --- householder transformation --- He atomic basis sets --- helium dimer --- He2 potential well --- correlation energy --- complete basis set --- sigma basis set --- atomic multiplet theory --- crystal/ligand-field theory --- coordination compounds --- electronic structure --- Cu2OCl2 --- Cu2OBr2 --- Cu2OI2 --- oxyhalides --- magnetic couplings --- Néel temperature --- chemical pressure --- NMR --- machine learning --- zeolites --- n/a --- Lie-Clementi --- Colle-Salvetti --- UV-visible spectra --- Néel temperature