WG2
Materials and Device Modelling
Description
WG2 will focus on establishing a community linking researchers using ab initio density functional theory techniques to those performing device modelling approaches. The aim will be to establish an improved simulation toolkit for SC and materials modelling which will guide and accelerate the experimental development.
The group will:
- agree and develop detailed materials screening methodologies for identification of suitable buffer and contact layers in the device structures with appropriate band offsets;
- identify problematic intrinsic and extrinsic defects in device layers, giving relevant information for the design of defect passivation strategies for device performance optimisation;
- provide analysis of performance limiting effects at interfaces including mitigation strategies
- perform device level simulations based on simulated and experimentally determined materials properties to predict device performance optimisation routes and identify bottlenecks.
This group will work symbiotically with the experimental WGs (3, 4, 5), providing information to guide the experimental work and in turn receiving experimental data to improve and verify developed models.
The main tasks of the WG2 is:
- To propose density functional theory and device simulation approaches for the design of new device structures/processes and seek routes to improve the available modelling toolkit.
