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.
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.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
PhotoluminescencePhotoluminescence (abbreviated as PL) is light emission from any form of matter after the absorption of photons (electromagnetic radiation). It is one of many forms of luminescence (light emission) and is initiated by photoexcitation (i.e. photons that excite electrons to a higher energy level in an atom), hence the prefix photo-. Following excitation, various relaxation processes typically occur in which other photons are re-radiated.
Quantum dotQuantum dots (QDs) – also called semiconductor nanocrystals, are semiconductor particles a few nanometres in size, having optical and electronic properties that differ from those of larger particles as a result of quantum mechanics. They are a central topic in nanotechnology and materials science. When the quantum dots are illuminated by UV light, an electron in the quantum dot can be excited to a state of higher energy. In the case of a semiconducting quantum dot, this process corresponds to the transition of an electron from the valence band to the conductance band.
Time domainTime domain refers to the analysis of mathematical functions, physical signals or time series of economic or environmental data, with respect to time. In the time domain, the signal or function's value is known for all real numbers, for the case of continuous time, or at various separate instants in the case of discrete time. An oscilloscope is a tool commonly used to visualize real-world signals in the time domain.
Frequency domainIn mathematics, physics, electronics, control systems engineering, and statistics, the frequency domain refers to the analysis of mathematical functions or signals with respect to frequency, rather than time. Put simply, a time-domain graph shows how a signal changes over time, whereas a frequency-domain graph shows how the signal is distributed within different frequency bands over a range of frequencies. A frequency-domain representation consists of both the magnitude and the phase of a set of sinusoids (or other basis waveforms) at the frequency components of the signal.
Stark effectThe Stark effect is the shifting and splitting of spectral lines of atoms and molecules due to the presence of an external electric field. It is the electric-field analogue of the Zeeman effect, where a spectral line is split into several components due to the presence of the magnetic field. Although initially coined for the static case, it is also used in the wider context to describe the effect of time-dependent electric fields. In particular, the Stark effect is responsible for the pressure broadening (Stark broadening) of spectral lines by charged particles in plasmas.
Absorption (electromagnetic radiation)In physics, absorption of electromagnetic radiation is how matter (typically electrons bound in atoms) takes up a photon's energy — and so transforms electromagnetic energy into internal energy of the absorber (for example, thermal energy). A notable effect is attenuation, or the gradual reduction of the intensity of light waves as they propagate through a medium. Although the absorption of waves does not usually depend on their intensity (linear absorption), in certain conditions (optics) the medium's transparency changes by a factor that varies as a function of wave intensity, and saturable absorption (or nonlinear absorption) occurs.
SemiconductorA semiconductor is a material which has an electrical conductivity value falling between that of a conductor, such as copper, and an insulator, such as glass. Its resistivity falls as its temperature rises; metals behave in the opposite way. Its conducting properties may be altered in useful ways by introducing impurities ("doping") into the crystal structure. When two differently doped regions exist in the same crystal, a semiconductor junction is created.
Degenerate energy levelsIn quantum mechanics, an energy level is degenerate if it corresponds to two or more different measurable states of a quantum system. Conversely, two or more different states of a quantum mechanical system are said to be degenerate if they give the same value of energy upon measurement. The number of different states corresponding to a particular energy level is known as the degree of degeneracy (or simply the degeneracy) of the level.
Quantum wellA quantum well is a potential well with only discrete energy values. The classic model used to demonstrate a quantum well is to confine particles, which were initially free to move in three dimensions, to two dimensions, by forcing them to occupy a planar region. The effects of quantum confinement take place when the quantum well thickness becomes comparable to the de Broglie wavelength of the carriers (generally electrons and holes), leading to energy levels called "energy subbands", i.e.
Quantum dot solar cellA quantum dot solar cell (QDSC) is a solar cell design that uses quantum dots as the captivating photovoltaic material. It attempts to replace bulk materials such as silicon, copper indium gallium selenide (CIGS) or cadmium telluride (CdTe). Quantum dots have bandgaps that are adjustable across a wide range of energy levels by changing their size. In bulk materials, the bandgap is fixed by the choice of material(s).
Time–frequency analysisIn signal processing, time–frequency analysis comprises those techniques that study a signal in both the time and frequency domains simultaneously, using various time–frequency representations. Rather than viewing a 1-dimensional signal (a function, real or complex-valued, whose domain is the real line) and some transform (another function whose domain is the real line, obtained from the original via some transform), time–frequency analysis studies a two-dimensional signal – a function whose domain is the two-dimensional real plane, obtained from the signal via a time–frequency transform.
Attenuation coefficientThe linear attenuation coefficient, attenuation coefficient, or narrow-beam attenuation coefficient characterizes how easily a volume of material can be penetrated by a beam of light, sound, particles, or other energy or matter. A coefficient value that is large represents a beam becoming 'attenuated' as it passes through a given medium, while a small value represents that the medium had little effect on loss. The SI unit of attenuation coefficient is the reciprocal metre (m−1).
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.
Quantum wireIn mesoscopic physics, a quantum wire is an electrically conducting wire in which quantum effects influence the transport properties. Usually such effects appear in the dimension of nanometers, so they are also referred to as nanowires. If the diameter of a wire is sufficiently small, electrons will experience quantum confinement in the transverse direction. As a result, their transverse energy will be limited to a series of discrete values.
