Theoretical and Computational Nanoscience

Group Leader: Stephan Roche


New Master in Quantum Science and Technology in Barcelona

Three universities and four research centres located in the Barcelona area, among which is the ICN2, collaborate to bring to university students a new Master Programme, aimed at forming the next generation of experts in quantum science and technology. A close collaboration with high-tech companies will also offer a connection with the industry world.

Numerical methods for quantum transport simulation in condensed matter: a review

A detailed review of computational techniques for studying electronic transport in complex materials or devices has been just published in Physics Reports. The paper describes, in particular, numerical implementations of the Kubo formula for the electrical conductivity in quantum systems and various applications. This work was led by ICREA Prof. Stephan Roche, head of the ICN2 Theoretical and Computational Nanoscience group.

A roadmap for near future quantum materials research

A review published today in IOP’s Journal of Physics: Materials draws an outline of the state of the art of quantum materials science and identifies the main challenges and opportunities in this emerging field of research. The paper is a work developed in collaboration by many international experts, including ICN2 researchers from the Theoretical and Computational Nanoscience group and the Physics and Engineering of Nanodevices group. ICN2 group leader Prof. Stephan Roche is co-corresponding author.

A new route to spin transport control in 2D materials revealed

Researchers from the ICN2 Theoretical and Computational Nanoscience group, led by ICREA Prof Stephan Roche, the National University of Singapore, and the University of Grenoble Alpes (France) have predicted interesting properties of the low-symmetry structural configuration of a semimetal material (tungsten ditelluride monolayer, WTe2), which can provide new tools to manipulate spin. These results are relevant to the development of new nanodevices based on all-electrical spin control.

Blue-light emitting heterojunctions based on graphene could open the way to new optoelectronic devices

Researchers from the Ulsan National Institute of Science and Technology (UNIST, Republic of Korea), in collaboration with ICREA Prof. Stephan Roche, head of the ICN2 Theoretical and Computational Nanoscience group, demonstrated that heterojunctions between graphene and boron nitride, in in-plane heterostructures, emit a blue photoluminescence, which could be potentially used for optoelectronics devices.

Graphene 2020 starts today and goes virtual

The Graphene 2020 Conference dedicated to graphene and 2D materials technology kicked off today, October 19, and will continue until October 23. Held completely virtually, this year's edition will offer five days of plenary talks, parallel workshops, PhD and poster sessions, an industrial forum and an exhibition. The ICN2 is involved in the organization and will be present with 9 talks, 13 posters and a booth under GraphCAT project shared with BIST and ICFO.

The ICN2 co-leads a roadmap on quantum materials

Twenty-nine leading experts of materials science, quantum information, condensed-matter physics and related areas review the diverse materials and challenges in the field. The roadmap points out the directions in which new research is necessary, combining both fundamental and applied interests, such as quantum computing.

New studies on particle entanglement dynamics in graphene for alternative quantum computing protocols

A new research recently published as a Rapid Communication in Physical Review B investigates intra-particle entanglement dynamics in graphene, which emerge from nonlocal correlations between intra-particle spin and pseudo-spin of electrons. The results of this study, developed by researchers of the ICN2 Theoretical and Computational Nanoscience group, open a door towards future alternative quantum information processing techniques.

The Graphene Flagship Spintronics WP enters its last and most applied phase

A kick-off event finishing today summarises the next steps to be taken by the work package led by ICREA Prof. Stephan Roche into Core 3, the new phase of the Graphene Flagship designed to advance toward the commercialisation of graphene and layered materials. The event served to introduce new companies and new challenges that will boost graphene-enabled spintronic technologies to higher technology readiness levels.

ICN2 #StayAtHome Seminar: Graphene on the edge

Watch it on YouTube! Prof. Peter Bøggild, from the Technical University of Denmark (DTU), offered on April 24 a webinar entitled “Graphene on the edge: disorder, chemistry and band engineering in vdW heterostructures”. It was hosted by ICREA Prof. Aitor Mugarza, Group Leader of the ICN2 Atomic Manipulation and Spectrosocpy Group.

Second edition of Introduction to Graphene-Based Nanomaterials

The book is co-authored by Prof. Luis E. F. Foa Torres (Universidad de Chile), ICREA Prof. Stephan Roche (ICN2) and Prof. Jean Christophe Charlier (Université catholique de Louvain). After the success of the first edition, the second one is already available.

The ICN2 mission to Japan shared research and devices

After a whole week in Japan, the ICN2 mission led by the ICN2 Director Pablo Ordejón and Group Leaders such as ICREA Prof. Stephan Roche, ICREA Prof. Arben Merkoçi and Prof. Pedro Gómez, starts its return with many new scientific and commercial contacts. The agenda was full with the 1&2D Materials Conference, the Albania/Japan/Spain workshop involving CERCA, a visit to RIKEN and the NanoTech2020 International Nanotechnology Exhibition and Conference.

The ICN2 will shine at Nanotech Japan

Together with CERCA and CSIC the ICN2 will have a central role at the Spanish Pavilion of the Nanotech 2020 starting tomorrow. With over 350 exhibitors, this event is a huge meeting point for industry and academic institutions. The event is sided by the 1&2D materials congress, starting today, a Japan-Albania-Spain workshop, to be held tomorrow and organized by ICREA Prof. Arben Merkoçi and Phantoms Foundation, and a visit to RIKEN headquarters.

Crazy for Physics launches its fifth edition

27 High School students will interact during 16 work sessions with researchers from all the participating excellence centers offering exciting experiences that explore the biggest and the smallest scales of the universe. Coordinated from the ICN2 and the IFAE, Crazy for Physics (Bojos per la Física) also involves the UAB, the ICMAB, the ICFO, the ICE, the UB and the Alba Synchrotron.

Generation and manipulation of spin currents for advanced electronic devices

ICN2 researchers, in the framework of the Graphene Flagship, demonstrate that spin currents can be generated and manipulated in graphene-based heterostructures at room temperature. The results of this study, published in Nature Materials, provide relevant information on the fundamental physics of the phenomena involved and open the door to new applications, such as the development of ultra-compact electronic and low energy consumption devices and magnetic memories.

Grain boundaries in graphene do not affect spin transport

Researchers from the ICN2 Theoretical and Computational Nanoscience Group as well as the Université catholique de Louvain have used numerical simulations to show that spin diffusion length is independent of grain size. The results are published in Nano Letters and have implications for the optimisation of graphene-based spintronic devices.

The ICN2 celebrates the first Severo Ochoa ICT Workshop: Lavoisier discussion on “Quantum Simulation”

The event, held on 8-9 May, is the first of a series of workshops offering an overview of the different research areas covered by the ICN2 Severo Ochoa Strategic Plan. It was focused on ultrafast dynamics and organised in collaboration with the European centre of excellence MaX, GRR-I Graphene&Co and GDR Graphene&Co. ICREA Prof. Stephan Roche, Group Leader of the ICN2 Theoretical and Computational Nanoscience Group, was the local coordinator of the event.

Marc Vila steps into the spotlight of the Graphene Flagship

Marc Vila’s work and experience within the Graphene Flagship has become a news item in the Flagship’s website. He is a doctoral student at the ICN2 Theoretical and Computational Nanoscience Group and talks about his simulations with spintronics in graphene and related materials.

Crazy for Physics launches its fourth edition

25 High School students will interact during 16 work sessions with researchers from all the participating excellence centers offering exciting experiences that explore the biggest and the smallest scales of the universe. Coordinated from the ICN2 and the IFAE, Crazy for Physics (Bojos per la Física) also involves the UAB, the ICMAB, the ICFO and the Alba Synchrotron.

Crazy for Physics 3rd year

The 3rd edition of the Crazy for Physics programme, funded by the Fundació Catalunya / La Pedrera and coordinated by the ICN2 and IFAE, ended at Món Natura Pirineus with a weekend devoted to science and the future perspectives of the participants. Some 25 outstanding high school students enjoyed a year of theoretical and practical experiences at some of the best Catalan research centres.

Graphene Week brings ICN2 innovation to San Sebastián

Graphene Week is the Graphene Flagship International Conference. It kicked off on 10 September in San Sebastian. The program includes some ICN2 researchers and their innovations are being exhibited at the Flagship’s booth.

La Vanguardia explores the materials that are shaping the future

The Spanish newspaper devotes two full pages to explain how nanotechnology is shaping materials at the nanoscale for multiple applications. Among experts from other centers, four ICN2 Group Leaders share their research with an impact in fields such as energy, flexible circuits and biomedicine.

Successful P-Sphere networking meeting

The UAB organised a meeting of researchers involved in the P-Sphere Cofund project to encourage synergies and collaborations. Up to 6 Postdoctoral Researchers from the ICN2 are part of this exciting initiative.

ICN2 shares scientific knowledge and applications at Graphene 2018

Graphene 2018 is being held in Dresden (Germany) from 26 to 29 June 2018. ICN2 is there once again with organisational, institutional and scientific efforts to share the latest advances in graphene research. Drop by the ICN2 booth to learn about brain implants to restore speech or nanoporous graphene, among other breakthroughs.

Feynman visits the Barcelona Science Fair with ICN2 ambassadors

Once again the Barcelona Science Fair brought together science lovers and scientists in a wonderful setting for family fun and discussion. The ICN2 joined the celebrations around the 100th anniversary of Richard Feynman’s birth, also presenting some of the highlights of its Severo Ochoa Programme.

ICN2 workshop on high performance computing in nanoresearch

Last week the HPCnano workshop was organised here at the ICN2. Bringing together young researchers from across the disciplines, it aimed to provide introductory knowledge on how high performance computing  can be harnessed to solve a range of complex problems.

Graphene spin transport takes a step forward towards application

A recent article from the Graphene Flagship outlines how the strong collaborative ethos of this largescale European research initiative is accelerating developments in new graphene-based technologies. Among the featured papers are two by ICN2 group leaders ICREA Prof. Stephan Roche and ICREA Prof. Sergio O. Valenzuela.

ICN2 researchers compute unprecedented values for spin lifetime anisotropy in graphene

Researchers of the ICN2 Theoretical and Computational Nanoscience Group, led by ICREA Prof. Stephan Roche, have published another paper on spin, this time reporting numerical simulations for spin relaxation in graphene/TMDC heterostructures. Published in Physical Review Letters, their calculations indicate a spin lifetime anisotropy that is orders of magnitude larger than anything observed in graphene until now. Here, lead author Aron Cummings explains the origin of this effect.

Join the first Taiwan-Spain workshop on “2D Materials and Interfaces for Spintronics”

The ICN2 and the Taiwanese National Center for Theoretical Sciences (NCTS) are coordinating the first joint Taiwan-Spain workshop on "2D Materials and Interfaces for Spintronics". It will take place on the UAB Campus, just outside the city of Barcelona, from 23 to 25 October 2017. Register today to join the conversation on the rapidly-evolving field of 2D material and interfaces for spintronics.

Spin dynamics of graphene explained through supercomputing

This month scientists of the ICN2 Theoretical and Computational Nanoscience Group, led by ICREA Prof. Stephan Roche, have published a paper in NanoLetters shedding light on previously-unexplained results observed in experiments to detect and quantify the spin Hall effect in graphene-based heterostructures.

La Caixa awards grants to three ICN2 PhD students

Last Friday several members of the ICN2 were at CaixaForum Madrid for the Obra Social La Caixa awards ceremony. Among those receiving grants to complete their doctoral studies were Xiaoman Mao, Marc Vila and Ramón García.

ICN2 in the Media: On quantum physics and the speed of light

Last Sunday ICREA Research Prof. Stephan Roche responded to a reader’s comment on the possibility of quantum effects being faster than light. La Vanguardia, a newspaper with a long tradition in science communication, includes a section where science-related questions sent in by readers are answered by experts.

Graphene 2017 Conference connects Barcelona with the graphene-based industry

This prestigious event aims to bring together academia and industry to integrate new graphene technologies into practical applications. More than 250 speakers will summarise the latest graphene-based achievements, including the Nobel Prize laureates Andre Geim and Albert Fert. ICFO and ICN2 are the local organisers of this Conference gathering in Barcelona around 1000 graphene experts from around the world.

La Vanguardia Magazine highlights Graphene among the “8 changes that will transform humanity”

Writing genes, new governing, learning machines, universal energy, overcoming infections, low water consuming crops, life on mars… and graphene! This are the 8 advances that, according to La Vanguardia Magazine, will change humans for ever. ICREA  Prof. Stephan Roche, Group Leader at the ICN2 Theoretical and Computational Nanoscience Group, is the researcher explaining the industrial and scientific implications of 2D materials.

ICN2 participates in GraphIn 2016 with energy, neuroelectronics and TT novelties

ICN2 is a regular participant in the GraphIn events series. On December 13 2016 this workshop was held in Barcelona to offer an update of the technology developments and business opportunities in graphene commercialization. The ICN2 Knowledge and Technology Transfer Department had an active role during the event, together with researchers from different ICN2 Groups.

Spin Hall effect in decorated graphene

ICREA Prof. Stephan Roche and ICREA Prof. Sergio Valenzuela, Group Leaders at ICN2, in collaboration with researchers from Delaware University and CEA have recently published an article in Physical Review Letters. They question the interpretation of large values from the Spin Hall effect (SHE) signals, reported experimentally in chemically decorated graphene. Further, they propose new device geometry to suppress background contributions on the non-local resistance to access the upper limit of SHE in two-dimensional materials.

Diari Ara reviews the challenges of Catalan science

The article deals with 4 upcoming revolutions: Big Data, and how create devices able to collect information more efficiently; Graphene, a material with a promising future because of its properties; Quantum technology, that will enable, for example, a total secure communication; and Fusion Energy as a clean, safe, abundant and cheap energy source. ICREA Research Prof. Stephan Roche, Group Leader at ICN2, takes part in the article talking about graphene.

ICN2 creates new opportunities at GrapChina 2016

The ICN2 delegation included the Director and a nourished representation of Group leaders involved in different approaches to graphene research and applications. After a series of contacts with Chinese representations, GrapChina becomes a strategic event to develop new contacts with key players such as the China Innovation Alliance of the Graphene Industry (CGIA).

ICREA Prof Stephan Roche participates in the Scientific Lectures of BIYSC

The Barcelona International Youth Science Challenge (BIYSC) is a two-week international excellence programme aimed to stimulate scientific talent among young people from all over the world. The program included a series of talks by international influencers, including ICREA Prof Stephan Roche who on July 13 offered a talk about creativity in Science and Technology.

The Graphene Flagship discusses the future of graphene Spintronics in Barcelona

The Graphene Flagship includes a Spintronics Work Package exploring the ultimate potential of graphene and two-dimensional materials for spintronic applications. The next revolution will come when using spin for processing information in computers. The participants of this initiative are meeting on May 24 and 25 at the Bellaterra Campus of the Universitat Autònoma de Barcelona (UAB), in an event organised by ICREA Research Prof. Stephan Roche, Group Leader at ICN2 and Deputy Leader of the Spintronics Work Package. This will be the first joint meeting between the Flagship consortium and representatives of the 5 projects related to spintronics selected in the first call of the FLAG-ERA partnership.


Prof Albert Fert reflects on research, innovation and students

In November 2015 Prof Albert Fert visited ICN2. We had the opportunity to interview him and record his ICN2 Manuel Cardona Lecture entitled "Spin-orbitronics, a new direction for spintronics". Interacting with him is a gift for curious minds. Now you can watch on YouTube both his highly specialised talk and a relaxed interview. We hope you enjoy it!

ICN2 attended the Graphene 2016 Conference in Genova

The 6th edition of Graphene Conference series, the largest European Event in Graphene and 2D Materials, was held in Genoa (Italy). ICN2 was once again an active participant with speakers, an institutional booth and a role in the event organisation.

Spin manipulation in graphene by chemically-induced sublattice pseudospin polarization

Spin manipulation is one of the most critical challenges to realize spin-based logic devices and spintronic circuits. ICN2 researchers Dinh Van Tuan and ICREA Research Professor Stephan Roche, from the Theoretical and Computational Nanoscience group reveal that certain impurities such as fluorine ad-atoms could result in a remarkable variability of spin transport characteristics in graphene, as published recently in Physical Review Letters.

Non-Invasive Photocurrent Characterization of Nanoscale Morphologies in CVD Graphene

A recent paper in Nature Communications reports a simple and robust technology using non-invasive opto-electronic nanoscopy to probe locally both the optical and electronic properties of graphene devices. The work results from an international collaboration led by ICFO, with ICN2 participating to the theoretical interpretation of the experiments.

PhD thesis of ICN2 researcher published in Springer Theses

“Charge and Spin Transport in Disordered Graphene-Based Materials” is Thesis defended in 2014 by Dr. Dinh Van Tuan, former member of the Theoretical and Computational Nanoscience Group. It has now been awarded and published in Springer Theses, a series for "Recognizing Outstanding Ph.D. Research".

Prof. Albert Fert visits ICN2 to discuss about Spin-orbitronics

The Nobel Prize awardee and member of the ICN2 Scientific Advisory Board offered on November 11, 2015, a Manuel Cardona Lecture entitled “Spin-orbitronics, a new direction for spintronics”. Afterwards he participated in a tour through the ICN2 involving different Groups and a lively discussion during a friendly lunch.

ICN2 in the Media: Stephan Roche at the EU Research and Innovation Magazine

Imagine a laptop or smartphone that uses almost no power to perform computations. It's still decades away, but it’s the logical conclusion of a technique that’s already under development using the spin of electrons in graphene. ICREA Research prof Stephan Roche, Group Leader at ICN2, discusses about the applications of graphene with Horizon, the EU Research and Innovation Magazine.

Read the article:

ICN2 co-organizes a new edition of the TNT Conferences on nanotechnology

On 7-11 September, the 16th edition of Trends in Nanotechnology International Conference will take place in Toulouse, France to discuss the state-of-the-art about the field. ICN2 co-organizes the one-day Symposium about Graphene and 2D materials with the presence of five international keynote speakers.

Prof Konstantin Novoselov offered an ICN2 seminar at the UAB

After visiting the ICN2, Prof Konstantin Novoselov offered on May the 27th a talk at the UAB Science Faculty in the framework of the Manuel Cardona Conferences. Over 300 people attended the event and shared a very interesting presentation by the 2010 Nobel Prize in Physics winner.

The properties of graphene improve nanobiosensors for biomedical, environmental and security applications

Casa Convalescencia in Barcelona hosted the ICREA Workshop on Graphene Nanobiosensors on May 25th-26th, where international experts of the state-of-the-art in graphene nanobiosensors applications will meet. The integration of graphene in biosensor systems will lead to high sensitive, more selective and cost-effective devices. Prof Konstantin Novoselov, Nobel Prize in Physics in 2010, was among the participants of the meeting and will offer an ICN2 seminar in the UAB Campus on Wednesday May the 27th.

The Open Knowledge Program is back: the third edition started on May 14th

A new series of Open Knowledge conferences started yesterday, on May the 14th, with a talk by Prof Stephan Roche. The topic of the third edition of the Program is ‘Fundamentals of Electronic Excitations and Spin Dynamics in Dirac Matter’ and the talks will take place at the ICN2 Seminar Hall during May and June 2015.

ICN2 in the Media: ICREA Prof Stephan Roche talks about ImagineNano2015

Bilbao (Spain) held last week a new edition of ImagineNano, a transversal event joining all the actors and stakeholders related with nanotechnology. ICREA Prof Stephan Roche, Group Leader at ICN2 and among the organizers of the Congress, chatted about the latest advances in graphene and 2D materials with the Spanish National Radio (RNE) program “Espana vuelta y vuelta”.

Luigi Colombo, from Texas Instruments, has visited ICN2

Within the framework of Manuel Cardona Conferences, Luigi Colombo recently came to the ICN2 to offer a talk about 2D materials growth, invited by Prof Stephan Roche. He also visited some of the laboratories of the institute and he talked to us in an exclusive interview conducted by Sebastian Grinschpun.

The European roadmap for graphene science and technology

Europe's Graphene Flagship lays out a science and technology roadmap, targeting research areas designed to take graphene and related 2d materials from academic laboratories into society. ICREA Research professor Stephan Roche is among the first authors of the document, where Group leaders from ICFO also had a relevant role.

An ICN2 spintronics project receives 22 million supercomputing core hours from PRACE

The ICN2 Group led by ICREA Research Prof. Stephan Roche obtained, through a very competitive peer review process, supercomputing time from PRACE (Partnership for Advanced Computing in Europe). The project is focused on the development of strongly efficient linear scaling methods to compute the Hall conductivity of two-dimensional disordered materials, such as graphene.

ICN2 in the Media: Graphene moves towards the market

Nanoscale recently published a document with 300 pages summarizing the current state-of-the-art and a 10-year projection of science and technology of graphene. El Pais publishes an article about this promising material with quotes from Stephan Roche, ICREA Research Professor and Group Leader at ICN2 and coordinator of Spintronics within the Graphene Flagship.

Pseudospin-driven spin relaxation mechanism in graphene

Members of ICN2 Theoretical and Computational Nanoscience Group unveil an unprecedented spin relaxation mechanism unique to graphene, and related with entanglement of spin and pseudospin quantum degrees of freedom in presence of weak spin-orbit coupling effects. This phenomenon revisits years of controversies and opens a new window into the challenge of manipulating spin degree of freedom in future information-processing technologies.

The Graphene Flagship publishes a roadmap for graphene applications

Nanoscale publishes a document with 300 pages summarizing the current state-of-the-art and a 10-year projection of science and technology of graphene. ICN2 and ICFO researchers are among the study's authors, led by Andrea C. Ferrari and Jari Kinaret, coordinators of the Graphene Flagship.

Optical phonons limit electron transport in topological insulators

Physical Review Letters published the first study to show the impact of optical phonons on electron transport in topological insulators. This study, led by Dr. Marius V. Costache and ICREA Prof. Sergio O. Valenzuela of the ICN2 Physics and Engineering of Nanodevices Group, explores the limitations of transport in these unique materials.

ICREA Research Professor Stephan Roche, co-author of the book "Introduction to Graphene-Based Nanomaterials: From Electronic Structure to Quantum Transport"

ICREA Research Professor Stephan Roche, Head of the Theoretical and Computational Nanoscience group, together with Luis E. F. Foa Torres (Universidad Nacional de Córdoba, Argentina) and Jean-Christophe Charlier (Université Catholique de Louvain, Belgium), have written a book on graphene-based materials: "Introduction to Graphene-Based Nanomaterials: From Electronic Structure to Quantum Transport", published by Cambridge University Press.

ICN2 interviewed by LE MONDE

ICREA Professor Stephan Roche, from ICN2, highlights the role of the Graphene Flagship consortium in fostering industrial growth.

Graphene among two winning projects in EC Flagship programme

The European Commission has chosen Graphene as one of Europe’s first 10-year, €1 billion FET flagships. ICN is heavily involved through ICREA Prof Stephan Roche.

The Graphene Flagship aims to take graphene and related layered materials from academic laboratories to society, revolutionise multiple industries and create economic growth and new jobs in Europe. Over 70 universities, institutes and companies from 17 countries are involved.

ICN Group Leaders to give today’s 49th ICREA Colloquium

Professors Stephan Roche and Sergio O. Valenzuela are the featured speakers at today’s 49th ICREA Colloquium, entitled "Materials for Revolutionary Applications in Everything".

Dr Roche will discuss the state-of-the-art in graphene research, and Dr Valenzuela, will cover the fledgling area of topological insulators. The Colloquium, held in Barcelona, begins at 6 pm.

The quantum Hall effect and graphene nanoscrolls: mystery solved!

Publishing in Physical Review Letters, ICN Group Leader Stephan Roche and colleagues explain why observation of the quantum Hall effect in suspended graphene has proven surprisingly difficult.

According to the researchers, in low to medium intensity magnetic fields, the scrolled edges typical of free-standing and suspended graphene samples enhance short-circuiting of opposite chiral edge states that provide Hall quantisation in strong magnetic fields.

ICN Prof. Stephan Roche's contribution about Graphene at the CFIS Graduation Ceremony

CFIS (Centre de Formació Interdisciplinaria Superior , UPC) celebrated its third graduation ceremony last 16th December 2011 at the Cosmocaixa Auditorium and the event program included presentations on advances on the study of graphene.

Dr. Stephan Roche, ICREA professor and Theoretical and Computational Nanoscience Group Leader at ICN, contributed to the event with the talk “El grafe, una nova matriu per a la Ciencia I la Innovació”.

New book on graphene published with ICN contribution

New book on graphene published with contributions from ICN Group Leader and ICREA Professor Stephan Roche

ICN Group Leader and ICREA Professor Stephan Roche has contributed two chapters to the recently published book Graphene Synthesis and Applications, edited by Wonbong Choi and Jo-won Lee, by CRC Press; Chapter 1: Tailoring the physical properties of graphene, and Chapter 3: Quantum Transport in Graphene-Based Materials and Devices: from psudospin effects to a new switching principle.