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Engineering LibreTexts

6.3: Crystallography Revisited

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Real Space and Reciprocal Space

Physicists and chemists are often interested in where electrons or nucleons of atoms are likely to be found with respect to position in real space. Ideas of a lattice, basis, and crystal structure were discussed in Sec. 2.3.2. To review, a lattice describes the arrangements of points. The basis describes how atoms are arranged at each lattice point. The lattice and basis together form the crystal structure. A 3D lattice is described by three lattice vectors a1, a2, and a3. If they are chosen as short as possible, they are called primitive lattice vectors. The magnitude of a primitive lattice vector may be around 0.1 nm. The primitive lattice vectors define a cell called a primitive cell. Since a lattice is periodic, if we know how to describe one primitive cell, we can describe the entire lattice.

For each lattice, there is a corresponding reciprocal lattice defined by a set of vectors. Both contain the same information in different forms. For a 3D lattice with primitive vectors a1, a2, and a3, the vectors of the reciprocal lattice are labeled by the vectors b1, b2, and b3.

b1=2πa2×a3a1a2×a3

b2=2πa3×a1a1a2×a3

b3=2πa1×a2a1a2×a3

Notice that b1 is perpendicular to a2 and a3. Also, b1 is parallel to a1. More specifically, |b1||a1|=2π. (Factors of 2π show up due to choice of units, cyclesm vs radm.) Thus if vector a1 is long, b1 will be short. Just as we can get from one lattice point to another by traveling integer multiples of the an lattice vectors, we can get from any one point to the next of the reciprocal lattice by traveling integer multiples of the bn lattice vector. Lattice vectors in real space have units of length, m. Lattice vectors in reciprocal space have units m1.

The reciprocal lattice gives information about the spatial frequency of atoms. If the planes of atoms in a crystal are closely spaced in one direction, |a1| is relatively small. The corresponding reciprocal vector |b1| is relatively large. The reciprocal lattice represents the spatial frequency of the atom in units m1. If the planes of atoms in a crystal are far apart, |a1| is large and |b1| is small.

If a beam of light shines on a crystal where the wavelength of light is close to the crystal spacing, light will be diffracted, and the diffraction pattern is related to the reciprocal lattice. The Brillouin zone is a primitive cell for a reciprocal lattice. The volume of a unit cell in reciprocal space over a unit cell in real space is given by

vol. Brillouin zonevol. primitive cell in real space=b1b2×b3a1a2×a3=(2π)3.

As for the real space lattice, to understand the reciprocal space lattice, we need to only understand one cell because the reciprocal space lattice is periodic.

versus k Diagrams

The energy level diagrams, discussed in Section 6.2, plot allowed energies of electrons where the vertical axis represented energy. No variation is shown on the horizontal axis. The most useful energy level diagrams for semiconductors are zoomed in so that only the valence and conduction band are shown. In many cases, it is useful to plot energy level diagrams versus position in real space. For such a diagram the vertical axis represents energy, and the horizontal axis represents position. It is also useful to plot energy level diagrams versus position in reciprocal space.

Kinetic energy is given by

Ekinetic=12m|v|2=12m|M|2

where v represents velocity in ms and m represents mass in kg. Momentum is given by M=mv in units kgms=Jsm. Electrons in crystals at T>0 K vibrate, and certain vibrations are resonant in the crystal. The crystal momentum Mcrystal represents the internal momentum of due to vibrations. It can be expressed as

Mcrystal=k

and has units of momentumkgms. The quantity k is called the wave vector, and it has units m1. It represents change in spatial frequency, a distance in reciprocal space. The constant

=h2π

is called h-bar and is the Planck constant divided by 2π. Kinetic energy can be written in terms of the wave vector.

Ekinetic=2|k|22m

Equation ??? describes how energy of an electron varies with wave vector |k| which incorporates information about lattice vibrations. The energy is quadratic in wave vector, so plots of energy versus |k| are parabolic. Equation ??? is just a model, and it applies best near the top of the valence band and bottom of the conduction band.

6.3.1.png
Figure 6.3.1: Energy plotted vs. |k| for a direct and indirect semiconductor.

Energy versus |k| diagrams plot allowed energy levels. Think of the |k| axis as change in position in reciprocal space. If the top of the valence band and bottom of the conduction band occur at the same |k| value in a semiconductor, we say that it is direct. If the top of valence band and bottom of conduction band occur at different |k| values, we say that the semiconductor is indirect. The left part of Fig. 6.3.1 shows an energy versus |k| diagram for a direct semiconductor, and the right part of Fig. 6.3.1 shows one for an indirect semiconductor. GaAs, InP, and ZnTe are direct semiconductors. Si, Ge, AlAs, and GaP are indirect semiconductors. Along different crystal axes, the band structure changes somewhat. The horizontal axis of an energy versus |k| diagram may be specified along a particular axis in reciprocal space.

6.3.2.png
Figure 6.3.2: Two possible mechanisms of photon absorption in an indirect gap semiconductor.

What happens when we shine light on a direct semiconductor? A photon of sufficient energy can excite an electron from the valence band to the conduction band to create an electron-hole pair. What happens in an indirect semiconductor? Figure 6.3.2 illustrates two possibilities. As illustrated by the longer arrow, an electron can be excited directly from the valence to conduction band. However, this requires a photon of more energy than the vertical distance between the top of the valence band and the bottom of the conduction band [25, p. 200]. Alternatively, as illustrated by the other two arrows, excitation from the top of the valence band to the bottom of the conduction band may involve a photon and a phonon. Both energy and momentum must be conserved, so a change in crystal momentum is needed to excite an electron in this case. Solar cells and photodetectors may be made from either direct or indirect semiconductors.


This page titled 6.3: Crystallography Revisited is shared under a CC BY-NC 4.0 license and was authored, remixed, and/or curated by Andrea M. Mitofsky via source content that was edited to the style and standards of the LibreTexts platform.

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