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.
Pressure swing adsorptionPressure swing adsorption (PSA) is a technique used to separate some gas species from a mixture of gases (typically air) under pressure according to the species' molecular characteristics and affinity for an adsorbent material. It operates at near-ambient temperature and significantly differs from the cryogenic distillation commonly used to separate gases. Selective adsorbent materials (e.g., zeolites, (aka molecular sieves), activated carbon, etc.) are used as trapping material, preferentially adsorbing the target gas species at high pressure.
Ionization energyIn physics and chemistry, ionization energy (IE) (American English spelling), ionisation energy (British English spelling) is the minimum energy required to remove the most loosely bound electron of an isolated gaseous atom, positive ion, or molecule. The first ionization energy is quantitatively expressed as X(g) + energy ⟶ X+(g) + e− where X is any atom or molecule, X+ is the resultant ion when the original atom was stripped of a single electron, and e− is the removed electron.
Thin filmA thin film is a layer of material ranging from fractions of a nanometer (monolayer) to several micrometers in thickness. The controlled synthesis of materials as thin films (a process referred to as deposition) is a fundamental step in many applications. A familiar example is the household mirror, which typically has a thin metal coating on the back of a sheet of glass to form a reflective interface. The process of silvering was once commonly used to produce mirrors, while more recently the metal layer is deposited using techniques such as sputtering.
Crystallographic defectA crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.
Sputter depositionSputter deposition is a physical vapor deposition (PVD) method of thin film deposition by the phenomenon of sputtering. This involves ejecting material from a "target" that is a source onto a "substrate" such as a silicon wafer. Resputtering is re-emission of the deposited material during the deposition process by ion or atom bombardment. Sputtered atoms ejected from the target have a wide energy distribution, typically up to tens of eV (100,000 K).
ResonanceResonance describes the phenomenon of increased amplitude that occurs when the frequency of an applied periodic force (or a Fourier component of it) is equal or close to a natural frequency of the system on which it acts. When an oscillating force is applied at a resonant frequency of a dynamic system, the system will oscillate at a higher amplitude than when the same force is applied at other, non-resonant frequencies. Frequencies at which the response amplitude is a relative maximum are also known as resonant frequencies or resonance frequencies of the system.
Thin-film opticsThin-film optics is the branch of optics that deals with very thin structured layers of different materials. In order to exhibit thin-film optics, the thickness of the layers of material must be similar to the coherence length; for visible light it is most often observed between 200 and 1000 nm of thickness. Layers at this scale can have remarkable reflective properties due to light wave interference and the difference in refractive index between the layers, the air, and the substrate.
Vacancy defectIn crystallography, a vacancy is a type of point defect in a crystal where an atom is missing from one of the lattice sites. Crystals inherently possess imperfections, sometimes referred to as crystallographic defects. Vacancies occur naturally in all crystalline materials. At any given temperature, up to the melting point of the material, there is an equilibrium concentration (ratio of vacant lattice sites to those containing atoms). At the melting point of some metals the ratio can be approximately 1:1000.
Thin-film solar cellThin-film solar cells are made by depositing one or more thin layers (thin films or TFs) of photovoltaic material onto a substrate, such as glass, plastic or metal. Thin-film solar cells are typically a few nanometers (nm) to a few microns (μm) thick–much thinner than the wafers used in conventional crystalline silicon (c-Si) based solar cells, which can be up to 200 μm thick. Thin-film solar cells are commercially used in several technologies, including cadmium telluride (CdTe), copper indium gallium diselenide (CIGS), and amorphous thin-film silicon (a-Si, TF-Si).
