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Predictive Simulations of 0D and 1D Defects in Twisted Bilayer Graphene

   Department of Physics

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  Dr A Ferreira, Prof Keith McKenna  No more applications being accepted  Self-Funded PhD Students Only

About the Project

Twisted bilayer graphene can be formed by stacking together two monolayers of graphene and then twisting one layer with respect to the other by a prescribed angle. Such systems are emerging as a rich playground for studying fascinating phenomena since their electronic and topological properties are highly tuneable through the periodic moiré potential induced by twisting and electrostatic doping. This includes for example the emergence of superconducting states and correlation-induced topological phases for certain magic angles.

While such materials are often considered as perfect two-dimensional crystals the reality is quite different. A variety of point and 1D extended defects (such as grain boundaries or edges of flakes) are present in graphene which may affect the electronic and optical properties of twisted bilayer graphene. The presence of 1D defects also implies phase boundaries between distinct electronic phases in twisted bilayer graphene with so far unexplored properties.

In this project, you will combine density functional theory (DFT) calculations to predict electronic properties of 0D and 1D defects in twisted bilayer graphene with real-space tight-binding simulations of quantum transport using the KITE code ( The project will involve the development of a robust interface between the DFT calculations and the KITE code and subsequent application to explore the real-space electronic structure and quantum transport properties of realistic disordered twisted bilayer graphene systems.

You should have (or be expecting to obtain) a first class of upper-second class degree in Physics, Chemistry or related Physical Science. A solid understanding of condensed matter physics as well as good programming skills are highly desirable. Training in the computational methods will be given within the research groups of Prof Keith McKenna (DFT) and Dr Aires Ferreira (quantum transport).

This is a self-funded project, we welcome applications from applicants who have their own funding or plan to apply independently for funding to study a PhD at the University of York.

Informal enquiries regarding the above position can be made to Dr Aires Ferreira ([Email Address Removed]) or Prof Keith McKenna ([Email Address Removed]).

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