Jonah Shoemaker

February 26, 2020

Nanomaterials in Energy Production/Storage Homework 4

Problem 1

a) Top of Band Bottom of Band

Lowest Band

Middle Band

Highest Band
b) The envelope function seems to look the same for all three of the top-of-the-band wavefunctions.
The third band does not appear to display any significant difference. The only notable difference is that
the frequency of oscillation is much higher for the third band. This is due to the higher energy of the top
band.

c) For the first band of wavefunctions, the centers of the wells line up with the maxima of the
wavefunctions. For the second band, the center of the wells line up with the zeros of the wavefunctions
instead. This reverses going to the third band once more. This indicates that the large energy gaps form
as a result of switching back and forth between the different types of wavefunctions.

Problem 2

a) For a bulk multi-well system in which each well has four electrons associated, there will be 120
electrons associated with the 30 well system. Each energy state can be occupied by two
electrons, one with spin up and one with spin down, and so the lowest 60 energy levels will be
occupied. The first band and second band each have 30 energy levels, and so the first two bands
will be completely filled. This means that an electron will need to gain energy at least as much as
the gap between the second and third bands. This band gap is equal to 6.92 eV based on my
simulation, which is large enough for the material to be considered an insulator. This is
interesting because the element with four electrons without a net charge is beryllium, which is a
very good conductor. This simulation indicates, then, that a beryllium nanoparticle with only 20
atoms will behave like an insulator even though the substance acts like a conductor on a
macroscopic scale.
b) With decreasing well count, the bandgap increases at a very slow rate down to 10 wells, at
which point it begins to increase at an increasing rate. At only one well, the bandgap reaches a
maximum of 9.83 eV.
c) I am not sure if this is a trick question, but for the quantum well device modeled in part a, an
electron in the highest occupied state at the top of the second band would need at least 6.92 eV
to jump into the lowest unoccupied state. Any electrons below this one would require more
energy to make it to the same unoccupied level.

Problem 3

a) In order to decrease the bandgap without changing the well depth, I increased the well width
and the particle mass. My new material is composed of the same material (well depth) with
maximum well width and particle mass allowed by the app. The bandgap decreased to 2.79 eV
as a result of these changes.
b) This seems entirely unfeasible to me. Without using some sort of oxidizing agent to oxidize the
material in question, changing the spacing of the atoms (i.e. the well width) or the particle mass
seems impossible. One could try to use some sort of heavier isotope of the same material, but
that still seems unrealistic.
Problem 4

a)

H
CB
Bandgap -->
H VB
O
O

b) The bandgap looks to be approximately 1.5 eV. Marked on the figure.

c) Marked on the figure.
d) I’m not sure about this one, but I believe the density of states will be highest where the valence
band is most horizontal. The peak at Γ is marked, but the minimum at X or the shallow area
around L would both have a high DOS as well.
e) I’m similarly unsure of this one, but following the same reasoning tells me that the conduction
band density of states is highest to the left of X, where there is minimal change in the
conduction band energy. However, the area around L is also very shallow and would similarly
have a high DOS.