Electronic band structureIn solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energy levels that electrons may have within it, as well as the ranges of energy that they may not have (called band gaps or forbidden bands). Band theory derives these bands and band gaps by examining the allowed quantum mechanical wave functions for an electron in a large, periodic lattice of atoms or molecules.
Transition metalIn chemistry, a transition metal (or transition element) is a chemical element in the d-block of the periodic table (groups 3 to 12), though the elements of group 12 (and less often group 3) are sometimes excluded. The lanthanide and actinide elements (the f-block) are called inner transition metals and are sometimes considered to be transition metals as well. Since they are metals, they are lustrous and have good electrical and thermal conductivity.
Transition metal carbene complexA transition metal carbene complex is an organometallic compound featuring a divalent organic ligand. The divalent organic ligand coordinated to the metal center is called a carbene. Carbene complexes for almost all transition metals have been reported. Many methods for synthesizing them and reactions utilizing them have been reported. The term carbene ligand is a formalism since many are not derived from carbenes and almost none exhibit the reactivity characteristic of carbenes.
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.
Band diagramIn solid-state physics of semiconductors, a band diagram is a diagram plotting various key electron energy levels (Fermi level and nearby energy band edges) as a function of some spatial dimension, which is often denoted x. These diagrams help to explain the operation of many kinds of semiconductor devices and to visualize how bands change with position (band bending). The bands may be coloured to distinguish level filling. A band diagram should not be confused with a band structure plot.
Hubbard modelThe Hubbard model is an approximate model used to describe the transition between conducting and insulating systems. It is particularly useful in solid-state physics. The model is named for John Hubbard. The Hubbard model states that each electron experiences competing forces: one pushes it to tunnel to neighboring atoms, while the other pushes it away from its neighbors. Its Hamiltonian thus has two terms: a kinetic term allowing for tunneling ("hopping") of particles between lattice sites and a potential term reflecting on-site interaction.
Electron holeIn physics, chemistry, and electronic engineering, an electron hole (often simply called a hole) is a quasiparticle denoting the lack of an electron at a position where one could exist in an atom or atomic lattice. Since in a normal atom or crystal lattice the negative charge of the electrons is balanced by the positive charge of the atomic nuclei, the absence of an electron leaves a net positive charge at the hole's location. Holes in a metal or semiconductor crystal lattice can move through the lattice as electrons can, and act similarly to positively-charged particles.
Band bendingIn solid-state physics, band bending refers to the process in which the electronic band structure in a material curves up or down near a junction or interface. It does not involve any physical (spatial) bending. When the electrochemical potential of the free charge carriers around an interface of a semiconductor is dissimilar, charge carriers are transferred between the two materials until an equilibrium state is reached whereby the potential difference vanishes.
X-ray absorption spectroscopyX-ray absorption spectroscopy (XAS) is a widely used technique for determining the local geometric and/or electronic structure of matter. The experiment is usually performed at synchrotron radiation facilities, which provide intense and tunable X-ray beams. Samples can be in the gas phase, solutions, or solids. XAS data is obtained by tuning the photon energy, using a crystalline monochromator, to a range where core electrons can be excited (0.1-100 keV).
Post-transition metalThe metallic elements in the periodic table located between the transition metals to their left and the chemically weak nonmetallic metalloids to their right have received many names in the literature, such as post-transition metals, poor metals, other metals, p-block metals and chemically weak metals. The most common name, post-transition metals, is generally used in this article. Physically, these metals are soft (or brittle), have poor mechanical strength, and usually have melting points lower than those of the transition metals.
Electrical resistivity and conductivityElectrical resistivity (also called volume resistivity or specific electrical resistance) is a fundamental specific property of a material that measures its electrical resistance or how strongly it resists electric current. A low resistivity indicates a material that readily allows electric current. Resistivity is commonly represented by the Greek letter ρ (rho). The SI unit of electrical resistivity is the ohm-metre (Ω⋅m).
Absorption spectroscopyAbsorption spectroscopy refers to spectroscopic techniques that measure the absorption of electromagnetic radiation, as a function of frequency or wavelength, due to its interaction with a sample. The sample absorbs energy, i.e., photons, from the radiating field. The intensity of the absorption varies as a function of frequency, and this variation is the absorption spectrum. Absorption spectroscopy is performed across the electromagnetic spectrum.
SemimetalA semimetal is a material with a very small overlap between the bottom of the conduction band and the top of the valence band. According to electronic band theory, solids can be classified as insulators, semiconductors, semimetals, or metals. In insulators and semiconductors the filled valence band is separated from an empty conduction band by a band gap. For insulators, the magnitude of the band gap is larger (e.g., > 4 eV) than that of a semiconductor (e.g., < 4 eV).
Band gapIn solid-state physics and solid-state chemistry, a band gap, also called a bandgap or energy gap, is an energy range in a solid where no electronic states exist. In graphs of the electronic band structure of solids, the band gap refers to the energy difference (often expressed in electronvolts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. It is the energy required to promote an electron from the valence band to the conduction band.
Dynamical mean-field theoryDynamical mean-field theory (DMFT) is a method to determine the electronic structure of strongly correlated materials. In such materials, the approximation of independent electrons, which is used in density functional theory and usual band structure calculations, breaks down. Dynamical mean-field theory, a non-perturbative treatment of local interactions between electrons, bridges the gap between the nearly free electron gas limit and the atomic limit of condensed-matter physics.
Direct and indirect band gapsIn semiconductor physics, the band gap of a semiconductor can be of two basic types, a direct band gap or an indirect band gap. The minimal-energy state in the conduction band and the maximal-energy state in the valence band are each characterized by a certain crystal momentum (k-vector) in the Brillouin zone. If the k-vectors are different, the material has an "indirect gap". The band gap is called "direct" if the crystal momentum of electrons and holes is the same in both the conduction band and the valence band; an electron can directly emit a photon.
X-ray spectroscopyX-ray spectroscopy is a general term for several spectroscopic techniques for characterization of materials by using x-ray radiation. When an electron from the inner shell of an atom is excited by the energy of a photon, it moves to a higher energy level. When it returns to the low energy level, the energy which it previously gained by the excitation is emitted as a photon which has a wavelength that is characteristic for the element (there could be several characteristic wavelengths per element).
ExcitonAn exciton is a bound state of an electron and an electron hole which are attracted to each other by the electrostatic Coulomb force. It is an electrically neutral quasiparticle that exists in insulators, semiconductors and some liquids. The exciton is regarded as an elementary excitation of condensed matter that can transport energy without transporting net electric charge. An exciton can form when a material absorbs a photon of higher energy than its bandgap. This excites an electron from the valence band into the conduction band.
Mott insulatorMott insulators are a class of materials that are expected to conduct electricity according to conventional band theories, but turn out to be insulators (particularly at low temperatures). These insulators fail to be correctly described by band theories of solids due to their strong electron–electron interactions, which are not considered in conventional band theory. A Mott transition is a transition from a metal to an insulator, driven by the strong interactions between electrons.
Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
