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Electronic band structure
In 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. Band theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.).
The formation of electronic bands and band gaps can be illustrated with two complementary models for electrons in solids. The first one is the nearly free electron model, in which the electrons are assumed to move almost freely within the material. In this model, the electronic states resemble free electron plane waves, and are only slightly perturbed by the crystal lattice. This model explains the origin of the electronic dispersion relation, but the explanation for band gaps is subtle in this model.
The second model starts from the opposite limit, in which the electrons are tightly bound to individual atoms. The electrons of a single, isolated atom occupy atomic orbitals with discrete energy levels. If two atoms come close enough so that their atomic orbitals overlap, the electrons can tunnel between the atoms. This tunneling splits (hybridizes) the atomic orbitals into molecular orbitals with different energies.
Similarly, if a large number N of identical atoms come together to form a solid, such as a crystal lattice, the atoms' atomic orbitals overlap with the nearby orbitals. Each discrete energy level splits into N levels, each with a different energy. Since the number of atoms in a macroscopic piece of solid is a very large number (N ≈ 1022), the number of orbitals that hybridize with each other is very large. For this reason, the adjacent levels are very closely spaced in energy (of the order of 10−22 eV), and can be considered to form a continuum, an energy band.
This formation of bands is mostly a feature of the outermost electrons (valence electrons) in the atom, which are the ones involved in chemical bonding and electrical conductivity. The inner electron orbitals do not overlap to a significant degree, so their bands are very narrow.
Band gaps are essentially leftover ranges of energy not covered by any band, a result of the finite widths of the energy bands. The bands have different widths, with the widths depending upon the degree of overlap in the atomic orbitals from which they arise. Two adjacent bands may simply not be wide enough to fully cover the range of energy. For example, the bands associated with core orbitals (such as 1s electrons) are extremely narrow due to the small overlap between adjacent atoms. As a result, there tend to be large band gaps between the core bands. Higher bands involve comparatively larger orbitals with more overlap, becoming progressively wider at higher energies so that there are no band gaps at higher energies.
Band theory is only an approximation to the quantum state of a solid, which applies to solids consisting of many identical atoms or molecules bonded together. These are the assumptions necessary for band theory to be valid:
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Electronic band structure
In 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. Band theory has been successfully used to explain many physical properties of solids, such as electrical resistivity and optical absorption, and forms the foundation of the understanding of all solid-state devices (transistors, solar cells, etc.).
The formation of electronic bands and band gaps can be illustrated with two complementary models for electrons in solids. The first one is the nearly free electron model, in which the electrons are assumed to move almost freely within the material. In this model, the electronic states resemble free electron plane waves, and are only slightly perturbed by the crystal lattice. This model explains the origin of the electronic dispersion relation, but the explanation for band gaps is subtle in this model.
The second model starts from the opposite limit, in which the electrons are tightly bound to individual atoms. The electrons of a single, isolated atom occupy atomic orbitals with discrete energy levels. If two atoms come close enough so that their atomic orbitals overlap, the electrons can tunnel between the atoms. This tunneling splits (hybridizes) the atomic orbitals into molecular orbitals with different energies.
Similarly, if a large number N of identical atoms come together to form a solid, such as a crystal lattice, the atoms' atomic orbitals overlap with the nearby orbitals. Each discrete energy level splits into N levels, each with a different energy. Since the number of atoms in a macroscopic piece of solid is a very large number (N ≈ 1022), the number of orbitals that hybridize with each other is very large. For this reason, the adjacent levels are very closely spaced in energy (of the order of 10−22 eV), and can be considered to form a continuum, an energy band.
This formation of bands is mostly a feature of the outermost electrons (valence electrons) in the atom, which are the ones involved in chemical bonding and electrical conductivity. The inner electron orbitals do not overlap to a significant degree, so their bands are very narrow.
Band gaps are essentially leftover ranges of energy not covered by any band, a result of the finite widths of the energy bands. The bands have different widths, with the widths depending upon the degree of overlap in the atomic orbitals from which they arise. Two adjacent bands may simply not be wide enough to fully cover the range of energy. For example, the bands associated with core orbitals (such as 1s electrons) are extremely narrow due to the small overlap between adjacent atoms. As a result, there tend to be large band gaps between the core bands. Higher bands involve comparatively larger orbitals with more overlap, becoming progressively wider at higher energies so that there are no band gaps at higher energies.
Band theory is only an approximation to the quantum state of a solid, which applies to solids consisting of many identical atoms or molecules bonded together. These are the assumptions necessary for band theory to be valid: