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K P
K P
K P
In solid-state physics, kp perturbation theory is an approximation scheme for calculating the band structure (particularly effective mass) and optical properties of crystalline solids.[1][2][3] It is pronounced "k dot p", and is also called the "kp method". This theory has been applied specifically in the framework of the LuttingerKohn model (after Joaquin Mazdak Luttinger and Walter Kohn), and of the Kane model (after Evan O. Kane).
Contents
1 Background and derivation o 1.1 Bloch's theorem and wavevectors o 1.2 Perturbation theory o 1.3 Expression for a nondegenerate band 1.3.1 Effective mass o 1.4 kp model with spin-orbit interaction o 1.5 Calculation in degenerate case 2 Notes and references 3 See also
where p is the quantum-mechanical momentum operator, V is the potential, and m is the mass of an electron. (This equation neglects the spin-orbit effect; see below.) In a crystalline solid, V is a periodic function, with the same periodicity as the crystal lattice. Bloch's theorem proves that the solutions to this differential equation can be written as follows:
where k is a vector (called the wavevector), n is a discrete index (called the band index), and un,k is a function with the same periodicity as the crystal lattice.
For any given n, the associated states are called a band. In each band, there will be a relation between the wavevector k and the energy of the state En,k, called the band dispersion. Calculating this dispersion is one of the primary applications of kp perturbation theory.
Perturbation theory
See also: Perturbation theory (quantum mechanics) The periodic function un,k satisfies the following Schrdinger-type equation:[1-Cardona]
Note that k is a vector consisting of three real numbers with units of inverse length, while p is a vector of operators; to be explicit,
This expression is the basis for perturbation theory. The "unperturbed Hamiltonian" is H0, which in fact equals the exact Hamiltonian at k=0 (i.e., at the Gamma point). The "perturbation" is the term . The analysis that results is called "kp perturbation theory", due to the term proportional to kp. The result of this analysis is an expression for En,k and un,k in terms of the energies and wavefunctions at k=0. Note that the "perturbation" term gets progressively smaller as k approaches zero. Therefore, kp perturbation theory is most accurate for small values of k. However, if enough terms are included in the perturbative expansion, then the theory can in fact be reasonably accurate for any value of k in the entire Brillouin zone.
The parameters that are required to do these calculations, namely En,0 and , are typically inferred from experimental data. (The latter are called "optical matrix elements".) In practice, the sum over n' often includes only the nearest one or two bands, since these tend to be the most important (due to the denominator). However, for improved accuracy, especially at larger k, more bands must be included, as well as more terms in the perturbative expansion than the ones written above. Effective mass Main article: Effective mass (solid-state physics) Using the expression above for the energy dispersion relation, a simplified expression for the effective mass in the conduction band of a semiconductor can be found.[3] To approximate the dispersion relation in the case of the conduction band, take the energy En0 as the minimum conduction band energy Ec0 and include in the summation only terms with energies near the valence band maximum, where the energy difference in the denominator is smallest. (These terms are the largest contributions to the summation.) This denominator is then approximated as the band gap Eg, leading to an energy expression:
Ignoring the details of the matrix elements, the key consequences are that the effective mass varies with the smallest bandgap and goes to zero as the gap goes to zero.[3] A useful approximation for the matrix elements in direct gap semiconductors is:[4]
which applies within about 15% or better to most group-IV, III-V and II-VI semiconductors.[5]
In contrast to this simple approximation, in the case of valence band energy the spin-orbit interaction must be introduced (see below) and many more bands must be individually considered. The calculation is provided in Yu and Cardona.[6] In the valence band the mobile carriers are holes. One finds there are two types of hole, named heavy and light, with anisotropic masses.
where
where is a vector consisting of the three Pauli matrices. This Hamiltonian can be subjected to the same sort of perturbation-theory analysis as above.
8. ^ Evan O. Kane (1957). "Band Structure of Indium Antimonide". Journal of Physics and Chemistry of Solids 1: 249. Bibcode:1957JPCS....1..249K. doi:10.1016/00223697(57)90013-6.
(3.58)
Here
, respectively. In a periodic potential Bloch's theorem applies, and the solutions of (3.58) can be expressed as (3.59)
where
(3.60)
, which completely span the space of lattice periodic functions in the real at can be expanded in terms of (3.61)
Once,
and
at any
vector in the vicinity of can be obtained by treating the term in (3.60) as a perturbation. Either degenerate or nondegenerate perturbation theory has to be used. The method has been first applied by Seitz [Seitz35] and was later extended to study the band structure of semiconductors [Luttinger55,Kane56,Cardona66]. This method for calculating the band structure is known as the kp method. It works best for small and can be applied to calculate the band structure near any given point provided
the energies at are known. When using a sufficiently large number of to approximate a complete set of basis functions, the band structure over the entire first Brillouin zone can be calculated by diagonalizing (3.60) numerically [Cardona66]. In the following, a nondegenerate kp theory will be used to derive the band dispersion and the effective masses for the nondegenerate conduction band of Si. To analyze the effect of shear strain on the lowest conduction band since the , a degenerate kp method is adopted in Section 3.7.2, (zone boundary)
zone from the energy gaps and matrix elements at the zone center. In addition to the common use of the k.p method to model the valence band of semiconductors, it is also well suited to describe the influence of strain on the conduction band minimum. The k.p method can be derived from the one-electron Schrdinger equation as follows:
(3.26)
describes the one-electron wave function in an eigenstate and the eigenenergy for the eigenstate . Due to the periodicity of the lattice potential (3.26) the Bloch theorem is applicable and the solution can be written in the form of: (3.27)
can be expressed as the product of a plane wave and the function denotes the band index and
represents a wave vector. If the given potential only depends on one spatial coordinate (also called local), (3.27) can be substituted in (3.26). Luttinger [173] showed that it is possible to use the eigenfunctions of the ground states as a complete set of eigenfunctions and that the wave function can be expanded by (3.28)
for
(3.29)
This way, for any fixed wave vector complete set of eigenfunctions
, (3.29) for the unperturbed system, delivers a , which completely cover the space of the lattice periodic at , for the full system, can be
(3.30)
and the
of the unperturbed system are determined, the can be calculated for any in the
and eigenenergies
vicinity of by accounting the term in (3.29) as a perturbation. This method has been introduced by Seitz [174] and extended by [172,173,175] to study the band structure of semiconductors.
term in (3.29) this method is also known as the k.p method. Provided that the and that the matrix elements of between the wave functions, or the wave
functions themselves, are known, the band structure for small 's around can be calculated. The entire first Brillouin zone can be calculated by diagonalizing (3.29) numerically, provided a sufficiently large set of used [172]. to approximate the complete set of basis functions is
The following subsections will explain the effective masses for the non-degenerate conduction band of silicon and the energy dispersion utilizing a non-degenerate k.p theory. In order to analyze the effects of shear strain on the two lowest conduction bands method is adapted to enable degeneracy, due to the coincidence of the point. and and , the k.p bands at the
The conduction band minima of silicon reside on the axes at a distance of from the symmetry points. By means of non-degenerate perturbation theory and the knowledge of the eigenenergies eigenvalues and the wave functions at neighboring points at the conduction band minima . , the
(3.31 )
(3.32)
is a minimum. The
characterized by two masses. In the principal coordinate system for the masses can be written as
(3.34)
and
(3.35)
(3.36)
From the derived equations follows that due to the coupling between electronic states in different bands (via k.p term), an electron in a solid has a different mass than a free electron. The coupling terms are related to the following criteria:
The bigger the energetic gap between two bands, the smaller is the effect on the effective mass. The relative importance of a band to the effective mass of band is controlled by the energy gap between the two bands. All bands with non-zero matrix elements can be found via the matrix element theorem [176] by group theoretical considerations checking all possible symmetries for .
It is possible to calculate numerically all matrix elements and subsequently the effective masses from (3.33) via the empirical pseudo potential method [177].
point and cannot be used to predict the effect of strain on the valley minima circumvent this obstacle a degenerate k.p theory has to be applied around the point.
A different approach was adapted in [161]. The Hamiltonian at the be described via the theory of invariants:
points can
(3.37)
where, (3.38)
and
and
and
, and
(3.40)
From (3.37) eigenvalues can be calculated which represent the energy dispersion for the first and second conduction band (3.41)
where denotes the energy dispersion of and that of . Under the assumption that this description is valid around the point up to the minimum of the lowest conduction band at , and can be related to each other via (3.42)
describes the distance of the conduction band minimum of unstrained silicon to the point. can be determined from (3.42) (3.43)
The effect of shear strain on the shape of the lowest conduction band is examined in the following section.
3.5.2.3 The Conduction Band Minimum of Silicon and its Energy Dispersion under Strain
Up to now it has been assumed that the conduction band minima are located at . This is only valid for small shear strain. The minimum of the conduction band moves towards the point in conjunction with an increasing splitting between the conduction bands, when the shear strain rises (as can be seen in Fig. 3.2). This causes a change in the shape of the conduction bands and the assumption that the minima lie fixed at does not hold anymore. Therefore, a model which is able to cover the effects of shear strain on the effective masses has to take the movement of the conduction band as a function of strain into account. In the following a model will be derived that takes this movement of Starting with (3.41) and setting relation into account.
(3.44)
The constants and are replaced with the relations (3.43) and (3.36), and describes the position of the conduction band minimum measured from the zone boundary Setting the first derivative of (3.44) to zero, relation between and shear strain. , and solving for
(3.45)
Here potential
is introduced and represents the ratio between the shear deformation and the band separation between the two lowest conduction bands at zero shear
strain (Fig. 3.3). (3.45) shows that for strain smaller than towards the point. At
the two lowest conduction bands and and accordingly the position change of the minimum with increasing shear strain can be seen in Fig. 3.2. The strain dependent longitudinal mass can be calculated from (3.44) with
(3.46)
can be expressed as
(3.47)
Accordingly to (3.45) the dependence of the longitudinal masses is different for a strain level above or below . For the derivation of the transversal masses we rotate the principal coordinate system by around the z-axis with the following transformation: (3.48)
and
and (3.51)
direction (3.52)
and
(3.53)
for the
and
is defined by (3.54)
direction the effective mass is reduced (mobility is enhanced) for direction the effective mass is increased (the mobility is reduced) for the effective mass is a
increasing shear strain ( ). For shear strain above constant which depends on the sign of the strain. The analytical valley shift induced by shear strain Substituting the expression for
from (3.45) into equation (3.44) delivers the equation for and the valley pairs or due
shear strain.The shift between the valley pair along to can be obtained in the form of
(3.55)