Michiel van Setten

Spinel IGZO deposition on optimized GZO templates - Journal of Materials Science: Materials in Electronics The lack of mobile holes and relatively high electron mobility in the amorphous phase makes Indium–Gallium–Zinc Oxide (IGZO) stand out among the semiconducting oxides. Investigating atomistic defects,...

Exploring the fundamental properties of #IGZO utilizing polycrystalline spinel phase thin films.

with Harold Dekkers, Masoud Dialameh, Marta Agati, and Attilio Belmonte

#electronics #semiconductors

link.springer.com/article/10.1...

The impact of process steps on nearly ideal subthreshold slope in 300-mm compatible InGaZnO TFTs While we demonstrate a back-gated (BG) amorphous Indium-Gallium-Zinc-Oxide (a-IGZO) transistors with a nearly ideal subthreshold slope (SS) ~ 60 mV/dec. However, SS degrades when a top-gated (TG) conf...

doi.org/10.1109/LED....

If all PhDs should become permanent, academia would need to grow exponentially. I think there is great value in having experience in fundamental science while/before doing applied science.

The undeniable truth is that by sheer numbers, the prf is right. Working on the boundary between academics and industry, I don't think there is a problem in profs not having worked in industry. They should train the best they can to academic standards and don t try to train for industry.

@veravannoort.bsky.social

Conditional Generative Modeling for Amorphous Multi-Element Materials
https://arxiv.org/pdf/2503.07043
Honglin Li et al.

Machine Learning for Improved Density Functional Theory Thermodynamics
https://arxiv.org/pdf/2503.05525
Sergei I. Simak, Erna K. Delczeg-Czirjak, Olle Eriksson.

Sandwiched between flat barriers Two-dimensional materials stabilize perovskites for charge transfer under heat and light irradiation

Sandwiched between flat barriers! 🥪☀️
Our @science.org Perspective highlights how recent studies use 2D materials like graphene and MoS₂ to stabilize perovskites against heat and light stress. A leap forward for durable #perovskite solar cells!

🔗 www.science.org/doi/10.1126/...

Check out our preprint on optimal growth temperature prediction #machinelearning #ai #bioprospecting #extremophiles

Isolating the Role of Photoionization for Copolymer Present in Extreme Ultraviolet Photoresists by Gas Phase Electron–Ion Coincidence Experiments The development of extreme ultraviolet sources for nanolithography is enabling the production of integrated circuits with feature sizes of less than 10 nm. This necessitates simultaneously the optimiz...

pubs.acs.org/doi/abs/10.1...

The photolithography process is the crucial step in the production of microchips. The chemistry of the photoresist material used in this process is, however, very complex. In this work we combine PEPICO experiments and #compchem to unravel the mechanisms.

Size effect on Raman measured stress and strain induced phonon shifts in ultra-thin silicon film The fabrication of complex nano-scale structures, which is a crucial step in the scaling of (nano)electronic devices, often leads to residual stress in the diff

pubs.aip.org/aip/apl/arti...

As films get thinner their elastic tensors change. To interpret Raman data correctly this needs to taken into account. Read all about it in our latest paper.

#compchem

Machine Learning-Assisted Screening of Hexagonal 2D van der Waals Bilayers for Photocatalysis From the photoelectric effect to the development of contemporary photocatalysts, the hunt for efficient energy conversion has been a tale of invention and discovery. Since 1972, water-splitting photocatalysis has evolved as an effective strategy for advancing toward sustainable energy. The van der Waals (vdW) heterostructures, formed by the vertical stacking of two distinct 2D materials, exhibit unique electronic properties. The weak vdW interactions tend to provide the benefit of efficient carrier separation, thus making them promising candidates for photocatalysis. However, analyzing all possible combinations of 2D materials is impractical through traditional approaches, necessitating the development of predictive models to automate and accelerate the quest. Herein, we propose a hybrid approach using machine learning (ML) in conjugation with first-principles calculations to predict the properties of hexagonal vdW bilayers for application in photocatalysis. Our ML workflow comprises the following major steps: (1) constructing a vast material space of bilayers and their descriptors using a 2D material database, (2) labeling a diverse set of bilayers using density functional theory (DFT) calculations, (3) training the supervised ML models on a labeled data set for binding energy, interlayer distance, band gap, work function, and band edges of heterostructures, (4) evaluating the performance of models on the validation set, and (5) predicting the properties of the unlabeled data set and screening the bilayers feasible for overall water-splitting (OWS) photocatalysis. The computational framework presented here tends to establish the relationship between 2D monolayers and vdW bilayers. Our findings highlight the potential of this approach in accelerating the search for novel photocatalysts by efficiently and accurately predicting their properties, thereby contributing to the broader goal of sustainable energy production.

From the photoelectric effect to modern photocatalysts, a study by Kanwal et al. merges ML with high-throughput DFT to discover 2D vdW bilayers for water splitting. pubs.acs.org/doi/full/10....

Generative diffusion model for surface structure discovery The generative diffusion method is adapted for use in connection with surface structure determination. The authors introduce here the concepts required to train a diffusion model on structures from sm...

Generative diffusion meets surface science. Rønne et al. devise a substrate-aware diffusion model that guides atoms into stable phases with minimal relaxation. It outperforms random searches across complex surfaces and matches experimental data. journals.aps.org/prb/abstract...

Exclusion Principle xkcd.com/3027

Another very well-deserved PhD. Very good defence as well. Someone to keep an eye on in #compchem

Precision benchmarks for solids: G0W0 calculations with different basis sets The GW approximation within many-body perturbation theory is the state of the art for computing quasiparticle energies in solids. Typically, Kohn-Sham (KS) eigenvalues and eigenfunctions, obtained fro...

New preprint: Precision benchmarks for solids: G0W0 calculations with different basis sets

By Francisco Delesma and @DorotheaGolze @TUD_Science @tudresden_de and collaborators

arxiv.org/abs/2411.197...

#compchem #DFT #theochem #quasiparticles #solidstate #matsci #chemsky

From my #compchem colleagues at KULeuven

www.emtccm.org/application/

xyz coordinates are converted to a graph with single bonds and then bond orders and formal atomic charges are added, which match the total charge

New preprint: SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes doi.org/10.26434/che... #compchem #chemsky with @angelofrei.bsky.social and David Balcells

Imec legacy movie In 1984, imec started as a small research initiative. Today, we proudly stand as the chip lab of the world, driving semiconductor breakthroughs that shape the future.

Ever been to Leuven and wonder what that big silvery shiny building and that green weird shaped tower is all about?

vimeo.com/1031867029

In-poor IGZO: superior resilience to hydrogen in forming gas anneal and PBTI Integrating In-Ga-Zn-oxide (IGZO) channel transistors in silicon-based ecosystems requires the resilience of the channel material to hydrogen treatment. Standard IGZO, containing 40% In (metal ratio) ...

In transistor research, one big challenge is breaking the performance (on / off ratio, switching speed) / reliability (stability over many operation cycles) trade off. Here's our latest contribution to improve the understanding of the fundamental hydrogen related mechanisms.
arxiv.org/abs/2412.07362

Assessing Exchange-Correlation Functionals for Accurate Densities of Solids The success of Kohn–Sham density functional theory in predicting electronic properties from first-principles is key to its ubiquitous presence in condensed matter research. Central to this theory is t...

Maybe interesting for the DFT enthusiasts.

It looked interesting at first sight, however, after digging deeper, I am not so sure anymore. Especially on how much the approximation to use the same LDA PSPs for all functionals affect the results.

Wonder what you think.

pubs.acs.org/doi/10.1021/...

The vDZP Basis Set Is Effective For Many Density Functionals Corin C. Wagen and Jonathon E. Vandezande (2024) Highlighted by Jan Jensen While this is an interesting paper, a cursory reading (like the o...

The vDZP Basis Set Is Effective For Many Density Functionals
www.compchemhighlights.org/2024/11/the-... #compchem

Interested in Halide Perovskites, Solar Cells and Optoelectronic devices? We are hiring!!!!

Research support specialists staff:
euraxess.ec.europa.eu/jobs/294758

PhD Student:
euraxess.ec.europa.eu/jobs/294749

Postdoc:
euraxess.ec.europa.eu/jobs/294751

Deadline Dec 12

@sofiamasi.bsky.social

Want to work on oxides for power electronics? We have a 3.5 year DPhil (PhD) project on gallium oxide available in our group starting Oct 25 🙌 Do get in touch if you have any questions 💡

chem.web.ox.ac.uk/sitefiles/re...

In our ab initio modeling group at imec we have two new PhD positions open

www.imec-int.com/en/work-at-i...

www.imec-int.com/en/work-at-i...

application deadline is December 15th.

Is p-type doping in TeO2 feasible?
https://arxiv.org/pdf/2412.00338
Zewen Xiao, Chen Qiu, Su-Huai Wei, Hideo Hosono