Oct 1, 2017
20.000.000 CPU hours DECI-15 project granted to the MMDG

The Materials Modelling and Design group has been granted 20 million core hours on MareNostrum (BSC, Spain) within the project CATNIP - ChArge TraNsport In Perovskite solar cells. Fundamentally, a solar cell absorbs sunlight and converts it into electrical charges. These charges have to leave the solar cell so that they can used as electrical power. In CATNIP, researchers aim to understand how the interaction between the electrical charges and the solar cell material limits the extracted electric power in particular in the newly discovered novel halide perovskites. Building on the Nobel-prize winning work of Walter Kohn, they will used developed numerical algorithms allowing us to evaluate the electric transport inside the solar cell solving the fundamental physical equations.

May 1, 2017
Two DECI-14 projects granted to the MMDG

The Materials Modelling and Design group has been granted two PRACE DECI-14 Projects, (i) PerInt and (ii) CTEPW, gaining direct access to Cartesius the Dutch National Supercomputer and Abel a powerful computing cluster at the University of Oslo. PerInt will use 8.750.000 DECI standard hours to employ state-of- the-art numerical simulations, based on the fundamental equations of quantum mechanics to reveal the atomic-scale mechanisms governing the interfaces of perovskite photovoltaic (PV) devices. PerIntís main goal is to address the critical issues related to carrier charge extraction in perovskite solar cells. CTEPW will use 11.375.000 DECI standard hours and aims to increase our understanding of carrier transport in 2D semiconductors and hybrid perovskites solar cells.

February 17, 2016
Ab initio Design of Perovskite Photovoltaics (ADoP2)

The Materials Modelling and Design group has been granted ADoP2, a PRACE DECI-13 Project gaining direct access to Cartesius the Dutch National Supercomputer. ADoP2 will use 14.000.000 DECI standard hours to employ state-of- the-art numerical simulations, based on the fundamental equations of quantum mechanics to (i) design novel high-performing materials and (ii) explore the fundamental physical processes that underlie solar-energy conversion in hybrid perovskites.

April 1, 2015
Advanced Materials for Solar Energy Conversion (AMSEC)

The Materials Modelling and Design group has been granted AMSEC, an ARCHER Leadership Project gaining direct access to the UK's national supercomputing facility ARCHER.

AMSEC will use more than 16M CPU-hours to unveil atomic-scale mechanisms that underpin light harvesting in perovskite-based photovotaic devices and, for the first time, it will explore interface phenomena between absorber and charge collector from first principles. The overarching goals in AMSEC are to accelerate the development of record-breaking perovskite-based photovoltaic devices.

December 15, 2014
Hybrid photovoltaic perovskites by design

A team led by researchers in the Department of Materials published a study on the design of novel hybrid photovoltaic perovskites in Nature Communications. In this manuscript Marina Filip and Feliciano Giustino from the Department of Materials describe a novel design route for lead-iodide perovskite semiconductors with tunable band gaps. Experiments performed by Giles Eperon and Henry Snaith from Oxford Physics confirmed the computational predictions and tested possible routes for synthesis of new perovskite materials. Hybrid metal-halide perovskites have recently generated a surge of interest in the field of photovoltaics, due to their successful implementation as light absorbers and charge carriers. The identification of new design routes for new metal-halide perovskites represents an important stepping stone for the improvement of perovskite-based photovoltaics.

October 9, 2014
Discovery of anatase TiO2 surface phase with a band gap in the visible

A joint experimental-computational study performed as a collaboration between the Max Planck Institute for Solid State Research in Stuttgart and the Department of Materials has been published in Nano Letters. This study reports the first observation of a new phase of anatase titanium dioxide with a reduced band gap of 2 eV. By combining atomic-resolution STM/STS measurements and DFT calculations the two teams showed that this new phase corresponds to a 'reduced' form of anatase titanium dioxide, whereby the (101) surface misses the outermost layer of oxygen atoms.

Titanium dioxide is the archetypal photocatalyst and a prime candidate for realizing artificial photosynthesis. The only limitation of this material is its large band gap (> 3 eV), which prevents the utilization of a significant fraction of the solar spectrum. The discovery of a new phase of anatase with a band bap in the visible range represents an important breakthrough in solar-driven water splitting.

Research in the Department of Materials was carried out by Miguel Angel Perez, Christopher Patrick, and Feliciano Giustino. The Max Planck team includes Christian Dette, Christopher Kley, Paul Punke, Peter Jacobson, Soon Jung Jung, and Klaus Kern. More info at .

May 29, 2014
Book on Materials Modelling using DFT

Oxford University Press just published a book by FG entitled Materials Modelling using Density Functional Theory: Properties and Prediction. This book is an introduction to the modern quantum theory of materials, and primarily addresses senior undergraduates and first-year graduate students in the physical and chemical sciences, and in materials science and engineering. Atomistic materials modelling is becoming an important component of undergraduate science education, however there is still no book on this subject written primarily for an undergraduate readership. The book explains the fundamental ideas of density-functional theory, and how this theory can be used as a powerful method for explaining and even predicting the properties of materials with a stunning accuracy.

The book is available from the OUP catalogue in paperback, hardcover, and eBook version.

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