Academic & Research

2023 · Python

Quantum transport in nanoscopic systems

  • tight binding
  • graphene
  • quantum transport
  • Kwant

My first research project: simulating how electrons flow through graphene ribbons a few atoms wide, and what a single missing atom does to that flow.

A bachelor's thesis is where you learn the instruments, and this one makes no claim beyond that: it rebuilds known results of quantum transport from scratch. The same supervisor and the same computational habits carried straight into the Master's thesis two years later.

built

A working transport simulator from standard parts.

Python scripts on top of the Kwant package: define the honeycomb lattice site by site, attach leads, and compute band structures, conductance curves and local densities of states for zigzag and armchair graphene nanoribbons, from a single ring of atoms up to ribbons three hundred rings wide. The complete scripts are printed in the thesis appendix, so every figure can be rerun.

verified

Two textbook rules, reproduced from scratch.

Armchair ribbons came out metallic only at the widths the known 3M − 1 rule allows, semiconducting otherwise with the gap closing as ribbons widen; zigzag ribbons conducted at every width through a zero-energy state living on their edges, which fades away in the infinite-width graphene limit. Nothing new here: the point was making the machinery agree with the literature.

simulated

What one missing atom does to a ribbon.

A single-atom vacancy breaks the lattice's bipartite symmetry: the conductance loses its symmetry around zero energy and the edge-state density of states is wiped out. The effect is pronounced in narrow ribbons and barely registers in wide ones. A modest, expected result, reported as such.

method & toolkit

model
nearest-neighbour tight-binding on a honeycomb lattice: zigzag & armchair graphene nanoribbons
method
Landauer–Büttiker formalism for ballistic transport
stack
Python · Kwant
scripts
printed in the thesis appendix: a general transport model plus the nanoribbon simulations
where it led
same field, same supervisor, sharper tools: the Master's thesis

Charles University · Faculty of Mathematics and Physics · supervised by V. Pokorný (FZU — Czech Academy of Sciences) · thesis text in Czech