Publications

Investigation of (mis-)orientation in zincblende GaN grown on micro-patterned Si(001) using electron backscatter diffraction

Waters Dale M, Thompson Bethany, Ferenczi Gergely, Hourahine Ben, Cios Grzegorz, Winkelmann Aimo, Stark Christoph J M, Wetzel Christian, Trager-Cowan Carol, Bruckbauer Jochen

Journal of Applied Physics (2025)

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

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, Hourahine Benjamin, 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)

https://doi.org/10.1088/2516-1075/ad48ec

Atomic scale observation of threading dislocations in α-Ga₂O₃

Mullen Ross, Roberts Joseph W, Chalker Paul R, Oliver Rachel A, Hourahine Ben, Massabuau Fabien CP

AIP Advances Vol 14 (2024)

https://doi.org/10.1063/5.0235005

Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations

Stishenko Pavel, McSloy Adam, Onat Berk, Hourahine Ben, Maurer Reinhard, Kermode James, Logsdail Andrew

Journal of Chemical Physics Vol 161 (2024)

https://doi.org/10.1063/5.0209742

Amber free energy tools : Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials

Tao Yujun, Giese Timothy J, Ekesan Şölen, Zeng Jinzhe, Aradi Bálint, Hourahine Ben, Aktulga Hasan Metin, Götz Andreas W, Merz Kenneth M, York Darrin M

Journal of Chemical Physics Vol 160 (2024)

https://doi.org/10.1063/5.0211276

Phonon-induced band gap renormalization by dielectric dependent global hybrid density functional tight binding

van der Heide Tammo, Hourahine Ben, Aradi Bálint, Frauenheim Thomas, Niehaus Thomas A

Physical Review B (Condensed Matter) Vol 109 (2024)

https://doi.org/10.1103/PhysRevB.109.245103

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Professional Activities

Plenary talk: XVIIIth International Conference on Electron Microscopy, Zakopane, Poland, June 2024. Pushing the Limits of Diffraction Imaging in the Scanning Electron microscope for the Structural Characterisation of Semiconductor thin Films and Microstructures

Contributor

10/6/2024

Invited Talk: Materials Research Society Fall Meeting, US, December 2023. Title: Pushing the Limits of Diffraction Imaging in the Scanning Electron Microscope for the Structural Characterisation of Semiconductor Thin Films and Microstructures

Contributor

1/12/2023

Journal of Chemical Physics (Journal)

Guest editor

8/7/2023

Journal of Chemical Physics (Journal)

Guest editor

30/11/2022

Being slightly wrong for fun and profit: large scale semi-empirical modelling of materials

Speaker

3/8/2020

Recent DFTB+ news

Speaker

28/7/2020

More professional activities

Projects

DTP 2224 University of Strathclyde | Holmes, Aaron Finley

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

01-Jan-2024 - 01-Jan-2027

Deep-Learning-Enhanced quantum Chemistry: Pushing the limits of materials discovery

Hourahine, Ben (Principal Investigator)

01-Jan-2019 - 31-Jan-2019

Doctoral Training Partnership 2018-19 University of Strathclyde | Starosta, Bohdan

Hourahine, Ben (Principal Investigator) Edwards, Paul (Co-investigator) Starosta, Bohdan (Research Co-investigator)

01-Jan-2018 - 01-Jan-2022

Quantitative non-destructive nanoscale characterisation of advanced materials

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

Doctoral Training Partnership (DTP 2016-2017 University of Strathclyde) | Denholm, James

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

01-Jan-2016 - 28-Jan-2020

Industrial Case Account 2014 | Pascal, Elena

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

01-Jan-2014 - 31-Jan-2019

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