³Ô¹Ïtv

Publications

Hiller Kieran P, Cios Grzegorz, , Wheeler John, Parbrook Peter J, , ,

Acta Materialia (2026)

, Aradi Bálint

Psi-k 2025 Conference (2025)

, Berdakin M, Bich J A, Bonafé F P, Camacho C, Cui Q, Deshaye M Y, Díaz Mirón G, Ehlert S, Elstner M, Frauenheim T, Goldman N, González León R A, van der Heide T, Irle S, Kowalczyk T, Kubař T, Lee I S, Lien-Medrano C R, Maryewski A, Melson T, Min S K, Niehaus T, Niklasson A M N, Pecchia A, Reuter K, Sánchez C G, Scheurer C, Sentef M A, Stishenko P V, Vuong V Q, Aradi B

Journal of Physical Chemistry A Vol 129, pp. 5373-5390 (2025)

, Cios Grzegorz, Sarua Andrei, Feng Peng, Wang Tao, , , ,

Journal of Applied Physics Vol 137 (2025)

Waters Dale M, Thompson Bethany, Ferenczi Gergely, , Cios Grzegorz, , Stark Christoph J M, Wetzel Christian, ,

Journal of Applied Physics Vol 137 (2025)

Blum Volker, Asahi Ryoji, Autschbach Jochen, Bannwarth Christoph, Bihlmayer Gustav, Blügel Stefan, Burns Lori A, Crawford T Daniel, Dawson William, de Jong Wibe Albert, Draxl Claudia, Filippi Claudia, Genovese Luigi, Giannozzi Paolo, Govind Niranjan, Hammes-Schiffer Sharon, Hammond Jeff R, , Jain Anubhav, Kanai Yosuke, Kent Paul R C, Larsen Ask Hjorth, Lehtola Susi, Li Xiaosong, Lindh Roland, Maeda Satoshi, Makri Nancy, Moussa Jonathan, Nakajima Takahito, Nash Jessica A, Oliveira Micael J T, Patel Pansy D, Pizzi Giovanni, Pourtois Geoffrey, Pritchard Benjamin P, Rabani Eran, Reiher Markus, Reining Lucia, Ren Xinguo, Rossi Mariana, Schlegel H Bernhard, Seriani Nicola, Slipchenko Lyudmila V, Thom Alexander, Valeev Edward F, Van Troeye Benoit, Visscher Lucas, Vlcĕk Vojtĕch, Werner Hans-Joachim, Williams-Young David B, Windus Theresa

Electronic Structure Vol 6 (2024)

Professional Activities

Contributor

10/6/2024

Contributor

1/12/2023

Guest editor

8/7/2023

Guest editor

30/11/2022

Speaker

3/8/2020

Speaker

28/7/2020

Projects

Hourahine, Ben (Principal Investigator) Trager-Cowan, Carol (Co-investigator) Holmes, Aaron Finley (Research Co-investigator)

01-Jan-2024 - 01-Jan-2027

Hourahine, Ben (Principal Investigator)

01-Jan-2019 - 31-Jan-2019

Hourahine, Ben (Principal Investigator) Edwards, Paul (Co-investigator) Roper, Marc (Co-investigator) Trager-Cowan, Carol (Co-investigator) Gunasekar, Naresh (Research Co-investigator)

"To satisfy the performance requirements for near term developments in electronic and optoelectronic devices will require pioneering materials growth, device fabrication and advances in characterisation techniques. The imminent arrival of devices a few atoms thick that are based on lighter materials such as graphene or boron nitride and also advanced silicon and diamond nano-structures. These devices pose new challenges to the currently available techniques for producing and understanding the resulting devices and how they fail. Optimising the performance of such devices will require a detailed understanding of extended structural defects and their influence on the properties of technologically relevant materials. These defects include threading dislocations and grain boundaries, and are often electrically active and so are strongly detrimental to the efficiency and lifetimes of nano-scale devices (a single badly-behaved defect can cause catastrophic device failure). These defects are especially problematic for devices such as silicon solar cells, advanced ultraviolet light emitting diodes, and advanced silicon carbide and gallium nitride based high power devices (used for efficient switching of large electrical currents or for high power microwave telecoms). For graphene and similar modern 2D materials, grain boundaries have significant impact on their properties as they easily span the whole size of devices.

Resolving all of these problems requires new characterisation techniques for imaging of extended defects which are simultaneously rapid to use, are non-destructive and are structurally definitive on the nanoscale. Electron channelling contrast imaging (ECCI) is an effective structural characterisation tool which allows rapid non-destructive visualisation of extended crystal defects in the scanning electron microscope. However ECCI is usually applied as a qualitative method of investigating nano-scale materials, has limitations on the smallest size features that it can resolve, and suffers from difficulties in interpreting the resulting images. This limits this technique's ability to work out the nature of defects in these advanced materials.

We will make use of new developments in energy resolving electron detectors, new advances in the modelling of electron beams with solids and the knowledge and experience of our research team and partners, to obtain a 6 fold improvement in the spatial resolution of the ECCI technique. This new energy-filtered way of making ECCI measurements will radically improve the quality of the information that can be obtained with this technique. We will couple our new capabilities to accurately measure and interpret images of defects to other advanced characterisation techniques. This will enable ECCI to be adopted as the technique of choice for non-destructive quantitative structural characterisation of defects in a wide range of important materials and provide a new technique to analyse the role of extended defects in electronic device failure."

01-Jan-2017 - 30-Jan-2021

Hourahine, Ben (Principal Investigator) Henrich, Oliver (Co-investigator) Denholm, James (Research Co-investigator)

01-Jan-2016 - 28-Jan-2020

Trager-Cowan, Carol (Principal Investigator) Hourahine, Ben (Co-investigator) Pascal, Elena (Research Co-investigator)

01-Jan-2014 - 31-Jan-2019

Cheung, David (Principal Investigator) Hourahine, Ben (Co-investigator) Johnston, Karen (Principal Investigator) Nicholls, William (Co-investigator)

GlaMM (Glasgow Multiscale Modelling) is a group that aims to improve connections between modellers in various departments in ³Ô¹Ïtv and the Glasgow area universities. The BTG grant enabled GlaMM to set up a series of workshops, based in ³Ô¹Ïtv University during the spring term of 2014, focusing on topics aligned with selected TIC themes. The meeting topics were: Solar Cells and Intelligent Lighting, Water Treatment and Management, and Bionanotechnology. The workshops each aimed to
• facilitate collaborations to tackle challenging problems at various length scales and across multiple disciplines.
• establish a framework for interdepartmental and inter-faculty collaborations leading to future grant proposals.

Opportunities and next steps
As outlined above, the workshops have helped establish a network between researchers in various departments across ³Ô¹Ïtv, and has improved communication between experimentalists and modellers.
In addition, we have also learned some lessons from the workshops that will be valuable for future event organisation:
• Participating in a workshop takes time and it can be difficult to find compromise dates that suit many people, especially coming up to exam time. A better approach may be to have shorter events, such as a seminar and coffee series.
• Using TIC themes for the workshops worked well, and another idea that would help to focus the interaction is to aim for a specific funding opportunity. The membership of GlaMM is very diverse so it is not possible to find a single possibility that fits all, and instead GlaMM will now focus on 2-3 relevant funding possibilities from EPSRC or H2020 and invite GlaMM members to attend targetted meetings to contribute to a proposal.
• Currently, we are discussing how to further raise the profile of GlaMM and what it can offer. We are looking into options for website development that would make GlaMM visible externally and also provide a showcase for modelling activities in ³Ô¹Ïtv.
The preparation of future funding proposals and other activities will aim to create a sustainable and vibrant modelling network in ³Ô¹Ïtv.

01-Jan-2014 - 30-Jan-2014