Tenth issue of the NCCR MARVEL industrial e-letter
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MARVEL Industrial Newsletter

We are pleased to send you the 10th issue of the Industrial Newsletter of NCCR MARVEL, the Swiss Center on Computational Design and Discovery of Novel Materials, funded by the Swiss National Science Foundation.  

This month, read about novel high-conductivity 2D semiconductors identified based on state-of-the-art density-functional perturbation theory and the Boltzmann transport equation. Learn too about how new computational analysis introduced surface coverage as a descriptor for screening semiconductor catalysts for water splitting, as well as about the ever-increasing adoption of the two key tools of Materials Cloud and AiiDA.

We also take the time to congratulate MARVEL PI Michele Parrinello, who will be awarded the 2021 Benjamin Franklin Medal in Chemistry along with Roberto Car of Princeton University in recognition of their exceptional achievements in the field of molecular dynamics. Moreover, MARVEL PIs Michele Ceriotti and Oleg Yazyev have been named associate professors by the ETH Board. Congratulations to all!

Don’t hesitate to listen to the next MARVEL Distinguished Lectures given by prominent experts. They were typically done on site, we are now continuing the series in webinar mode. The two next ones will be on December 15 and January 26.

We wish you all the best and a very productive end of 2020, even in these socially distant times...

Nicola Marzari, Director of the NCCR MARVEL
Pascale Van Landuyt, Industrial Liaison & Tech Transfer Officer

Research highlights

Novel high-conductivity 2D semiconductors identified in new research

Using state-of-the-art density-functional perturbation theory and the Boltzmann transport equation, researchers led by Prof. Nicola Marzari, head of THEOS and NCCR MARVEL, investigated monolayer materials with outstanding transport properties to identify several high-conductivity materials. While some have only recently been discussed in the literature, others have never been presented in this context. Comparing the 11 monolayers in detail allowed the researchers to investigate how the strength and angular dependency of electron-phonon scattering drives key differences in transport performance. It also allowed them to show the limitations of selecting potentially interesting materials based on band properties alone.

2-D materials for ultrascaled field-effect transistors: One hundred candidates under the ab initio microscope

Researchers led by Mathieu Luisier from the Institute for Integrated Systems (IIS) at ETH Zurich and NCCR MARVEL's Director Nicola Marzari at EPFL have set out to develop a comprehensive atlas of 2-D materials that might be capable of challenging currently  manufactured silicon-based transistors, so-called Si FinFETs. The new simulations are based on earlier results from Marzari and his team, who used complex simulations on the Swiss National Supercomuting Centre's supercomputer "Piz Daint" to sift through a pool of more than 100,000 materials to identify 1,825 from which it might be possible to obtain 2-D layers of material. The paper 2‑D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope, recently published in the journal ACS Nano, identifies 13 particularly promising candidates. 

Materials Cloud, AiiDA, cornerstones of MARVEL open science strategy, feature in Scientific Data

The latest issue of Nature group’s Scientific Data journal features papers on the Materials Cloud, an Open Science Platform designed to enable the seamless sharing of resources in computational materials science as well as AiiDA, an open-source Python infrastructure that helps researchers automate and share computational workflows. Publication is a testimony to the ever-increasing adoption of the two tools that emerged from EPFL Professor Nicola Marzari’s Theory of Simulation and Materials (THEOS) group, and now the cornerstones of NCCR MARVEL’s Open Science strategy. 

New computational analysis introduces surface coverage as a descriptor for screening semiconductor catalysts for water splitting

In the paper “Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment,” a team of MARVEL researchers led by Alfredo Pasquarello, head of EPFL’s Chair of Atomic Scale Simulation have used computational analysis to identify a promising catalyst candidate for potential use in water splitting.  

Systematic approach quantifies chemical diversity of different MOF libraries

Researchers at EPFL including MARVEL Deputy Director Berend Smit and colleagues at MIT have introduced a systematic approach to quantifying the chemical diversity of different metal-organic framework material libraries and then using these insights to remove certain biases. Though their works is focused on MOFs because there has been exponential growth in the number of studied materials, the question of how to correctly sample material design space is relevant to many classes of materials.

Read MARVEL Highlights here.


Michele Parrinello to be awarded 2020 European Chemistry Gold Medal

Michele Parrinello, professor of Computational Sciences at ETH Zurich and the Università della Svizzera italiana as well as group leader in NCCR MARVEL's Design & Discovery Project 1, will be awarded the 2020 European Chemistry Gold Medal in recognition of his exceptional achievements in the field.

New associate professors

Two MARVEL researchers named associate professor by ETH Board

MARVEL PIs Michele Ceriotti, involved in Design and Discovery Projects 1 and 2 and Oleg Yazyev, involved in Design and Discovery Project 6, have been named associate professors by the ETH Board.

Upcoming MARVEL Distinguished Lectures

MARVEL Distinguished Lecture — Silvia Picozzi

Dec 15, 2020, from 15:00 until 16:15, Zoom

The 21st NCCR MARVEL Distinguished Lecture will be given by Prof. Silvia Picozzi, Director of Research at Consiglio Nazionale delle Ricerche (CNR) at the Institute for Superconducting and Innovative materials and Devices (SPIN) in Chieti, Italy. Her lecture is entitled "Spin-orbit coupling: a small interaction leading to rich physics".

MARVEL Distinguished Lecture — Jens K. Nørskov

Jan 26, 2021, from 15:00 until 16:15, Zoom

The 22nd NCCR MARVEL Distinguished Lecture will be given by Prof. Jens K. Nørskov, Professor of physics at the Technical University of Denmark (DTU), on "Catalysis for sustainable production of fuels and chemicals".

Psi-k conference postponed to August 2021

Psi-k conference

Aug 23, 2021, 13:00 until Aug 26, 2021, 18:00, SwissTech Convention Center, EPFL

IMPORTANT NOTICE: The Psi-k conference – which was originally scheduled to be held in September 2020 – is postponed to next year (Aug. 2021)!Given the current situation, and after having frozen registrations since mid-March, we have now taken the formal decision to postpone the conference to August 23-26, 2021, preserving the same format, plenary and invited speakers, and symposia.The registration platform will be reopened later for registration — the participants who had already registered for this year will be contacted separately.Thank you for your understanding and we look forward to meeting you next year!

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