Nanoporous graphene (NPG) has recently attracted much attention because it represents a way to engineer quantum interference in graphene and was recently synthesized. The material is best described as a series of graphene nanoribbons where small molecular groups act as structurally binding, but electrically insulating bridges between the ribbons. By choosing the molecular group that acts as a bridge carefully, electrical contact between the bridges can be enhanced, allowing for quantum interference. These properties make NPGs appealing for nanocircuitry.
However previous calculations for NPG don’t include phonon scattering. Since phonon scattering can strongly impact currents on the atomic scale, it is possible that thermal effects are important to the cross-ribbon interactions.
The aim of this proposal is that we predict the effect of temperature and phonon scattering on the quantum interference effects in nanoporous graphene. We may introduce different molecular bridges or disorder and based on those findings propose a structure where the quantum interference effect is more resilient to temperature.
Computer simulations using density functional theory (DFT) software. Phonon calculations. Quantum transport using non-equilibrium Greens functions. Programming in Python.
Student should know solid state physics (eg course 10303). Student should be at least superficially experienced with Python. We recommend (but dont require) eg. course 10325.