Solving Schrodinger’s Equation for a Periodic Potential

Ayush Guha Claire Kang Henry Ding Jettae Schroff Theodore Chen

Abstract Methods (cont.)

Models of conduction prior to the Kronig-Penney (KP) model could not predict the range The time-independent Schrödinger equation gives the general wave functions:
of resistivities in metals, insulators, and semiconductors. The Schrödinger equation is ψI(x) = Aeiαx + Be−iαx
solved with Bloch’s Theorem in a KP periodic square well potential to derive an energy-
ψ(x) = Ceiβx + De−iβx
momentum dispersion relation, from which a band gap of forbidden energies emerges. √
The band gap accounts for varying resistivity in metals, insulators, and semiconductors. where α = 2mE/~, β = 2m(E + V0)/~, and A, B, C , D are constants to be
q

The band gap can further explain Peirel’s Transition and model magnetic superlattices determined. Bloch’s theorem gives two periodic functions, uI(x) and uII(x):
in graphene. uI(x) = Aei(α−k)x + Be−i(α+k)x
Figure 3. Filled energy levels for a = 1 m and mV0ba/~2 = 1.5 kg m2 · (eVs)−1 for a metal in (a)
uII(x) = Cei(β−k)x + De−i(β+k)x
Introduction ground state, (b) during conduction.
The continuity of ψ(x) and ψ’(x) at x = 0 and the periodicity of u(x) and u’(x) creates
In terms of electrical conductivity, solids are classified into metals, semiconductors, and constraints that gives the linear system for A, B, C , D. This system is consistent when
insulators. Metals exhibit low resistivity, easily conducting electricity in an external field. α2 + β 2
Insulators show strong resistivity, while semiconductors have intermediate resistivity. cos(ka) = cos(βb) cos(α(a − b)) − sin(βb) sin(α(a − b)) (1)
2αβ
Material Type Resistivity (Ω · m) α and β are functions of the particle energy E. Eq. 1 is the dispersion relation,
an expression that relates k with E. To interpret this result, consider the special case
Silver metal 1.62 × 10−8 of Dirac-δ wells, where b → 0 and V0 → ∞ and bV0 = constant. The dispersion
Silicon semiconductor 2.5 × 103 relation is:
Pure Water insulator 2.5 × 105 mV0ba sin(αa)
!
cos(ka) = cos(αa) + 2
(2)
~ αa
Table 1. Resistivity values for metals, semiconductors, and insulators.[6]. Figure 4. Filled energy levels for a = 1 m and mV0ba/~2 = 1.5 kg m2 · (eVs)−1 in an insulator.

The Drude Model Applications to Research

Results
The classical Drude Model explains conduction by applying Boltzmann’s kinetic theory
of gasses to conducting electrons in collision with atomic cores. However, the model Graphene Magnetic Super Lattices
does not connect conductivity to the atomic properties and fails to explain why certain Graphene is a 2D material composed of carbon atoms in a hexagonal lattice which has a
materials are metals, semiconductors, and insulators. In order to explain various types of lot of potential applications. Graphene is strong, flexible, and conducts electricity much
conductivity, the Kronig-Penney model, a quantum mechanical mode, is required. This faster than silicon. In the future, graphene could replace silicon in transistors; however,
project investigates solutions to the Kronig-Penney model and further applications to graphene does not have a band gap. This makes it hard to stop and control the flow of
research. electrons, and makes it difficult to utilize graphene properly.

Methods
Bloch’s Theorem
Bloch’s Theorem [7] states that wave functions in a 1D periodic potential V (x) =
V (x + a) are required to be in the form:
ψ(x) = eikx u(x)
where k is the wave number of ψ(x) and u(x) is periodic with u(x) = u(x + a).
The Kronig-Penney Model
The Kronig-Penney model [1] represents atomic potentials as finite square wells with
one lattice electron to neglect electron electron repulsion. Real atomic potentials are
not square wells, but KP is a good model since electrons exist in lower potential near
atoms. Consider a potential with period a and well width a − b. This represents a 1D
lattice of atoms with lattice constant a:
Figure 1. The Kronig-Penney periodic potential. The potential well is denoted Region I. The region
outside the well is Region II.
Figure 2. E − k dispersion relationship for a = 1 m and mV0ba/~2 = 1.5 kg m2 · (eVs)−1 plotted
with matplotlib.
When the dispersion relationship from Eq. 2 is graphed (Figure 2), a gap occurs
between each energy band. For certain values of E, the right side of the dispersion
relationship exceeds the range of cos(ka) and there exists no value of k corresponding
to E. No physical wave function exists for these E, corresponding to a gap of forbidden
energies known as the band gap. Electrons in material that completely fill the lower
band require additional energy equal to the band gap in order to change momentum,
proportional to k, and occupy the higher energy band (Figure 4). The difficulty in
acquiring the band gap energy results in poor conducting properties and indicates
insulating properties. However, materials with a partially filled lower band can easily
change momentum with a minimal increase in energy (Figure 3). This corresponds to
the properties of metals.
Conclusion
The Kronig-Penney model’s prediction of a band gap explains the ranges of conductivity
in materials. The band gap represents the energy difference between the valence band,
the highest occupied band, and the conduction band, the next energy band, due to
a range of forbidden energies. The valence band in metals is partially filled, allowing
electrons to gain net momentum and conduct with a minimal energy increase (Figure 3).
The band is completely filled in insulators, requiring electrons to overcome the band gap
to conduct (Figure 4). The band is completely filled in semiconductors, but the band
gap is small enough for thermal excitations to promote electrons to the conduction band.
Graphene contains Dirac electrons [5], which travel at high speeds and can transmit
through barriers of an arbitrary size through Klein tunneling, making graphene’s electrons
difficult to control. A series of magnetic fields represented by δ-functions can be used to
induce a band gap in graphene, which can be represented extremely well by the Kronig-
Penney model. Being able to model and manipulate graphene in this way allows us to
make graphene circuits without invasive techniques, and make graphene act more like a
semiconductor, paving the way for future graphene technology [3].
Peierls Transition
The Peierls Transition [2] predicts metal to insulator transition at low temperatures. At
low temperatures lattice deformation is energetically favorable, so the potential periodic-
ity increases in period and increases the number of allowed energies in reciprocal space.
A metal that initially partially fills a higher energy band may only fill a lower energy band
below a band gap in reciprocal space, resulting in a transition to insulating properties.
In the 1970s, the Peierls Transition was confirmed in organic TTF-TCNQs, supporting
the validity of the Kronig-Penney model.
References
[1] Charles, K. (2004). Introduction to Solid State Physics (8th ed.). Wiley.
[2] Fowler, M. (n.d.). Electrons in one dimension: The Peierls Transition. Peierls
Transition. Retrieved July 31, 2022
[3] Irina Reshodko et al 2019 New J. Phys. 21 013010
[4] Johnston, D. C. (2020, November 19). Noninteracting electrons in a prototypical
one-dimensional sinusoidal potential. arXiv.org. Retrieved July 31, 2022
[5] M Ramezani Masir et al 2009 New J. Phys. 11 095009
[6] Resnick, R., Halliday, D., amp; Krane, K. S. (2002). Physics (Vol. 1). Wiley.
[7] Simon, S. H. (2013). The Oxford Solid State Basics. Oxford University Press.