Fermi levelThe Fermi level of a solid-state body is the thermodynamic work required to add one electron to the body. It is a thermodynamic quantity usually denoted by μ or EF for brevity. The Fermi level does not include the work required to remove the electron from wherever it came from. A precise understanding of the Fermi level—how it relates to electronic band structure in determining electronic properties; how it relates to the voltage and flow of charge in an electronic circuit—is essential to an understanding of solid-state physics.
Bilayer grapheneBilayer graphene is a material consisting of two layers of graphene. One of the first reports of bilayer graphene was in the seminal 2004 Science paper by Geim and colleagues, in which they described devices "which contained just one, two, or three atomic layers" Bilayer graphene can exist in the AB, or Bernal-stacked form, where half of the atoms lie directly over the center of a hexagon in the lower graphene sheet, and half of the atoms lie over an atom, or, less commonly, in the AA form, in which the layers are exactly aligned.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Fermi energyThe Fermi energy is a concept in quantum mechanics usually referring to the energy difference between the highest and lowest occupied single-particle states in a quantum system of non-interacting fermions at absolute zero temperature. In a Fermi gas, the lowest occupied state is taken to have zero kinetic energy, whereas in a metal, the lowest occupied state is typically taken to mean the bottom of the conduction band. The term "Fermi energy" is often used to refer to a different yet closely related concept, the Fermi level (also called electrochemical potential).
Deformation (engineering)In engineering, deformation refers to the change in size or shape of an object. Displacements are the absolute change in position of a point on the object. Deflection is the relative change in external displacements on an object. Strain is the relative internal change in shape of an infinitesimally small cube of material and can be expressed as a non-dimensional change in length or angle of distortion of the cube. Strains are related to the forces acting on the cube, which are known as stress, by a stress-strain curve.
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Fermi gasA Fermi gas is an idealized model, an ensemble of many non-interacting fermions. Fermions are particles that obey Fermi–Dirac statistics, like electrons, protons, and neutrons, and, in general, particles with half-integer spin. These statistics determine the energy distribution of fermions in a Fermi gas in thermal equilibrium, and is characterized by their number density, temperature, and the set of available energy states. The model is named after the Italian physicist Enrico Fermi.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants.
Strain gaugeA strain gauge (also spelled strain gage) is a device used to measure strain on an object. Invented by Edward E. Simmons and Arthur C. Ruge in 1938, the most common type of strain gauge consists of an insulating flexible backing which supports a metallic foil pattern. The gauge is attached to the object by a suitable adhesive, such as cyanoacrylate. As the object is deformed, the foil is deformed, causing its electrical resistance to change.
Perovskite solar cellA perovskite solar cell (PSC) is a type of solar cell that includes a perovskite-structured compound, most commonly a hybrid organic–inorganic lead or tin halide-based material as the light-harvesting active layer. Perovskite materials, such as methylammonium lead halides and all-inorganic cesium lead halide, are cheap to produce and simple to manufacture. Solar-cell efficiencies of laboratory-scale devices using these materials have increased from 3.8% in 2009 to 25.
Infinitesimal strain theoryIn continuum mechanics, the infinitesimal strain theory is a mathematical approach to the description of the deformation of a solid body in which the displacements of the material particles are assumed to be much smaller (indeed, infinitesimally smaller) than any relevant dimension of the body; so that its geometry and the constitutive properties of the material (such as density and stiffness) at each point of space can be assumed to be unchanged by the deformation.
Fermi surfaceIn condensed matter physics, the Fermi surface is the surface in reciprocal space which separates occupied from unoccupied electron states at zero temperature. The shape of the Fermi surface is derived from the periodicity and symmetry of the crystalline lattice and from the occupation of electronic energy bands. The existence of a Fermi surface is a direct consequence of the Pauli exclusion principle, which allows a maximum of one electron per quantum state. The study of the Fermi surfaces of materials is called fermiology.
Stress–strain curveIn engineering and materials science, a stress–strain curve for a material gives the relationship between stress and strain. It is obtained by gradually applying load to a test coupon and measuring the deformation, from which the stress and strain can be determined (see tensile testing). These curves reveal many of the properties of a material, such as the Young's modulus, the yield strength and the ultimate tensile strength. Generally speaking, curves representing the relationship between stress and strain in any form of deformation can be regarded as stress–strain curves.
Finite strain theoryIn continuum mechanics, the finite strain theory—also called large strain theory, or large deformation theory—deals with deformations in which strains and/or rotations are large enough to invalidate assumptions inherent in infinitesimal strain theory. In this case, the undeformed and deformed configurations of the continuum are significantly different, requiring a clear distinction between them. This is commonly the case with elastomers, plastically-deforming materials and other fluids and biological soft tissue.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
GrapheneGraphene (ˈgræfiːn) is an allotrope of carbon consisting of a single layer of atoms arranged in a hexagonal lattice nanostructure. The name is derived from "graphite" and the suffix -ene, reflecting the fact that the graphite allotrope of carbon contains numerous double bonds. Each atom in a graphene sheet is connected to its three nearest neighbors by σ-bonds and a delocalised π-bond, which contributes to a valence band that extends over the whole sheet.
Carbon nanotubeA carbon nanotube (CNT) is a tube made of carbon with a diameter in the nanometer range (nanoscale). They are one of the allotropes of carbon. Single-walled carbon nanotubes (SWCNTs) have diameters around 0.5–2.0 nanometers, about 100,000 times smaller than the width of a human hair. They can be idealized as cutouts from a two-dimensional graphene sheet rolled up to form a hollow cylinder. Multi-walled carbon nanotubes (MWCNTs) consist of nested single-wall carbon nanotubes in a nested, tube-in-tube structure.
Potential applications of graphenePotential graphene applications include lightweight, thin, and flexible electric/photonics circuits, solar cells, and various medical, chemical and industrial processes enhanced or enabled by the use of new graphene materials. In 2008, graphene produced by exfoliation was one of the most expensive materials on Earth, with a sample the area of a cross section of a human hair costing more than 1,000asofApril2008(about100,000,000/cm2). Since then, exfoliation procedures have been scaled up, and now companies sell graphene in large quantities. PerovskitePerovskite (pronunciation: pə'rɒvskaɪt) is a calcium titanium oxide mineral composed of calcium titanate (chemical formula ). Its name is also applied to the class of compounds which have the same type of crystal structure as (XIIA2+VIB4+X2−3), known as the perovskite structure. Many different cations can be embedded in this structure, allowing the development of diverse engineered materials. The mineral was discovered in the Ural Mountains of Russia by Gustav Rose in 1839 and is named after Russian mineralogist Lev Perovski (1792–1856).
