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Band theory of the electronic properties of solids

W hat is the the ory of band? Solution to the Schrdinge r e quation for a pe riodic pote ntial Populating bands by electrons. metals and non-metals Filling state of the e le ctrons in the bands Me tal band the ory Se m iconductors and insulators C om pute r calculations ab initio band structure The e volution of the e le ctronic structure of the pe riodic table of e le m e nts in the crystalline state . Sum m ary: possibilitie s and lim its of band the ory

3rd FULL BAND OF ELECTRONS. metals and nonmetals

Filling of electron states in the band theory governs the Pauli principle, one condition of a specific quantum numbers n and k can be manned by two electrons with opposite spins.

3.1. UNITED FULL BY ELECTRONS in bands. a) The filled band does not transfer power
Electron Bloch function described is charged particle going through the crystal. The classic image represents the electric current

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(3.1)

De signe d by: R afa Kosture k

The band completely crowded each electron with wave vector k is accompanied by an electron from - k and the corresponding contributions to the current cancel. This band theory startling paradox: the band completely filled up with electrons can not generate power, not because they are immobilized in some way, but that the vast (in theory) contributions to the current hate ideally to zero. Imbalance in the number of electrons with shortwave vectors k and - k , and consequently the resultant current flow is possible in some crowded band.

b) The criterion for the metallic state Subband contains N ( N - number of primitive cells) values k . Pauli principle of allows for the assignment of each of the two electrons with opposite spins, so the number of states in the subband is 2 N , and the band is an even multiple of N . primitive cell may contain an even or odd number of valence electrons, so the number of electrons in a perfect crystal can be only : N , 2 N , 3 N , 4 N , etc. For an odd number of electrons band must be filled partially. Store the current flow at absolute zero, which is a feature of the experimental metal. In summary,

crystal with an odd number of electrons in the cell to be primitive (3.2) metal . Logical complement of this theorem is that for an even number of electrons in the cell can be either metal or (3.3) non-metal . Note that using the counting literally "on their toes" received a criterion that can be tested experimentally. If the measure of metallicity accept his element electrical conductivity, it is worth noting that the metals with the highest
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Band theory of the electronic properties of solids

electrical conductivity, it is worth noting that the metals with the highest conductivity at room temperature - turn Ag, Cu, Al, Au, Na - are elements of odd atomic number Z and one atom in the primitive cell, and therefore with an odd number of electrons per cell. The metals of the periodic table are grouped on the left and the right non-metals, but it is characteristic of semiconductors that appear first in the "even" column IV, the group V is the recovery of metallic properties for As, Sb and Bi. The author of this lecture does not know the stoichiometric crystal, for which the metallic state criterion (3.2) would not be met. Odd number of electrons in the cell is a prerequisite to be able to be a semiconductor material. For example, gallium arsenide GaAs can be (and is) a semiconductor, because we have a primitive cell of one atom of Ga and As, so the total number of valence electrons 3 + 5 = 8 is even. The same number of eight electrons for silicon occurs because the primitive cell of the crystal, we have not one but two atoms. Number 8 electrons is necessary to fill the whole valence band, made as shown in Figure 2.7 , the four subbands. up

3.2. METAL The band theory

Fermi energy of empty and occupied separate energy levels. Her relationship with the function of the density of states is given by the formula (3.4)

the same as for the case of free electrons. important parameter is the metal density of states at the Fermi level D ( E F ). since the value of D ( E F ) depends on the specific heat conduction electrons and paramagnetism. isoenergetic surface is the locus of points of constant energy in the reverse . The area corresponding to the energy E F is the Fermi surface , defined formally model

E(k)= EF

(3.5)

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Band theory of the electronic properties of solids

Figure 3.1. Brillouin zone and its assignment by the electrons for an imaginary two-dimensional metal: reciprocal lattice points, points of high symmetry Brillouin zone boundaries, isoenergetic lines, Fermi surface, shaded part of the zone staffed by electrons

Figure 3.1 shows the lines of equal energy and Fermi surface for an imaginary two-dimensional metal. Does not have to be put to the free electrons, which shows an example of Fermi powierzchi copper (Figure 3.2).

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Band theory of the electronic properties of solids

Figure 3.2 The calculated Fermi surface of copper

A collection of all of the Fermi surface of metallic elements is presented on pages University of Florida .

3.3. SEMICONDUCTORS AND INSULATORS

An important feature of the semiconductor is not the mere existence of a break, but the sequence: a completely filled valence band , the energy gap and the empty conduction band . In the case of the semiconductor pattern (3.4) does not determine the value of E F , as is true for any value of E is located in the area of the break. Furthermore, D ( E F ) = 0 and there is no Fermi surface. a) Break energy and its types Almost all of the electronic properties of semiconductor determines the energy gap and the shape of the bands near the top of the valence band and the conduction band bottom. quantitative parameter is the width of the interval, denoted E g . Break width 1.1 eV (Si) and 1.4 eV (GaAs) is optimal from the point of view of most electronic devices which provide the required concentration of carriers at the same time low sensitivity to temperature effects. For the generation of visible light is needed gap wider than 1.6 eV. For example, mastering the technology of GaN ( E g = 3.4 eV) has enabled the construction of LEDs in blue, purple, and even in the near ultraviolet. qualitatively distinguish simple break and break inclined. In the case of a simple break the bottom of the conduction band and the top of the valence band occur for the same values k , usually for k = 0 This is for GaAs and GaN. Most of semiconductors have a break inclined . For example, the Si conduction band minimum occurs for a point on the section X ( Figure 2.7 ), while the top of the valence band for k = 0 break slope ensures long life of the media (which is necessary for the operation of a bipolar transistor) and a simple break a necessary condition for the efficient generation of light.

b) The concept of holes One of the most important results of band theory is the concept of a hole as kwaziczstki with a specific load, kwazipdem, energy and effective mass. A single hole is almost completely filled band, in which one state with wave vector k h is empty. The band completely crowded contributions to the resultant current coming from each pair of electrons k , - k cancel. The hole makes nierwnowagowy arises due to the electron current "no steam" equal and h = - q e h k el. no steam / m . because we want to talk about the hole, not electron without a pair, so this equation can be rewritten in the form (3.6) which is assigned a positive hole charge + q e .

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Band theory of the electronic properties of solids

Figure 3.3. hole as a vacant state in the top of the valence band.

In the same way kwazipd identify the holes in the electron kwazipdem "no steam". The result is a somewhat paradoxical result that (3.7) is directed opposite to the value of k h determining the location of an unmanned state band. To determine the kinetic energy of the hole we accept the convention that the energy gap is zero if it is in the top band. Her transfer to the state of the k h is nothing but transfer of an electron from the state to the top of the electron bandwidth, which requires the provision of energy. Energy so the hole is larger, the lower the energy level in which it is located. Using the effective mass approximation of the kinetic energy of the hole is written as

(3.8)

The effective mass of the holes determines the electrons, the curvature of the dispersion relation ( formula 2.10 ) c) The distinction semiconductor - insulator to band theory Experimental distinction between semiconductors (materials with low electrical conductivity) and insulators (not conducting current) was founded back in the nineteenth century. Creators band theory (30th year of the twentieth century) believed that this is due to the width of the energy gap - small for semiconductors, high for insulators. This distinction persists to this day in many textbooks, the yield is assumed ie, 2.5 eV (W. Marciniak: Semiconductor Devices ). Although it is known that the conventional GaN semiconductors are so interrupted on 3.4 eV (used for the production of blue LEDs) and diamond(Eg = 5.4 eV). summary, band theory is an approximation, which well describes the properties of metals and semiconductors, and the bad - insulators. The theory of the electronic properties of insulators (such as quartz SiO 2 , sulfur and polyethylene) goes beyond the model must take into account the band and the phenomenon of electron localization.

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