Computational Modelling of Functional Materials
Why computational modelling?
Computational modelling offers the prospect of a virtual laboratory, where materials can be designed, created and tested within a computer. Large scale computing facilities and increasingly sophisticated data-driven techniques have opened up possibilities of carrying out large-scale searches for new materials, which would take a huge amount of time in a conventional laboratory. Computational modelling also allows us to carry out "virtual experiments" on materials, to help interpret data obtained in physical experiments.
What kinds of materials?
"Functional" materials is a rather broad term which can be used to describe materials which are considered useful (or potentially useful) for specific applications. Some examples that we are working on are:
Magnetic Materials
Magnets and magnetic materials play an integral role in our daily lives. Iron, the most famous magnetic element, is the principal component of steel, and better understanding its magnetic behaviour will be key to developing new "non-destructive" testing methods to improve green steel production. The strongest magnets also incorporate rare earth elements like Nd and Sm which have fascinating magnetic properties. However, due to their "critical" nature, there is a global research effort aimed at developing magnets with reduced or zero rare-earth content.
Phys. Rev. Lett. 132, 056703 (2024)Link opens in a new window
Sensing Materials
In broad terms, a sensor needs to convert some stimulus into a signal which can be measured. Sensors can be synthesised at the atomic scale by adsorbing molecules onto surfaces, or fusing them with other nano-objects like nanoribbons or nanowires, or even squeezing them into nanotubes. Alternatively, one can create "sensors" within the bulk of a material through ion implantation. Understanding how an object's electronic, optical and/or magnetic properties depend on its environment is key to understanding its behaviour as a sensor, or even as a programmable qubit for quantum computing.
ACS Appl. Mater. Interfaces 16, 4150 (2024)Link opens in a new window
Adv. Mater. 35, 2208575 (2023)Link opens in a new window
Photovoltaic Materials
In the quest to maximise the efficiency of solar cells, researchers are focusing on optimising every part of the device. This includes the contacts, i.e. the electrodes which connect the light-absorbing part of the cell to the external electric circuit. Novel designs of contacts incorporate layers of semiconductors which are extremely thin - just a few nanometres or less - and the physics of these interfaces is not well understood at present.
Adv. Mater. Interfaces 10, 2300037 (2023)Link opens in a new window
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