Jose Flores

Author's posts

Transparent copper iodide: possible dopants.

In our most recent work, the zinc blende (γ) phase of copper iodide –which holds the record hole conductivity for intrinsic transparent p-type semiconductors– was studied using a high-throughput approach. Eight impurities suitable for n-type doping were discovered. Unfortunately, our work also reveals that donor doping is hindered by compensating native defects, making ambipolar doping …

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Review on high-Tc superconductors at HP: Methods and Materials

I am very excited to show you my latest work that have been on parallel for over a year.  Especially, last 4-5 months have been of intense –insane– work. The number of hours invested in this work were many more that those original planned. I wish to thank to my collaborators and the great team …

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New playground materials: Magnetic nitrides Perovskites

In our most recent work, we propose nitrides in perovskite type structures with magnetic rare-earth metals. These materials appear to be thermodynamically stable and, in spite of possessing different crystal structures and different atomic environments, they retain the magnetic moment of the corresponding elemental rare-earth metal. We find both magnetic metals and semiconductors, with a …

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Transparente Elektronik gewinnt an Fahrt

This research is featured in CSCS (National supercomputer center of Switzerland) here: link and other sites such as PhysOrg and HPCwire! German version:  An transparenter Elektronik wird intensiv geforscht. Sie steht für perfektes Design elektronsicher oder optischer Geräte. Forscher der Universität Basel haben nun mit Hilfe von Computersimulation auf dem Supercomputer «Piz Daint» chemische Elemente identifiziert, …

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Revealing unexplored dopants in semiconducting materials

The advancement of transparent electronics, one of the most anticipated technological developments for the future, is currently inhibited by a shortage of high-performance p-type conductors. In materials, doping is the intentional introduction of impurities into an intrinsic semiconductor for the purpose of modulating its electrical and optical and structural properties. Recent demonstration of tin monoxide as …

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Emergence of Perovskite (MAPI) phases upon little compression

Perovskites are among the most promising and versatile class of candidate compounds for new or improved materials in energy applications, including photovoltaics, superconductivity, and lasing. With the general formula ABX3, the perovskite structure consists of corner-sharing BX6 octahedra forming a three-dimensional (3D) framework that provides room for the A units in the resulting cuboctahedral cavities. …

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Not all materials are metallic under pressure: tuning the gap !

Highly stable materials are usually wide-gap insulators, where covalency dominates the ionic exchange, such as in carbon (diamond), MgO, and LiH, to name a few.  In our latest work,  in collaboration with experimental teams in USA,  UK, and Japan we studied the enhanced stability of Sn3N4 to applied pressure and temperature. Our predicted phase transitions were confirmed by state-of-the-art Synchrotron X-ray diffraction and …

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Possible superconductivity in hydrogenated carbon nanostructures

In this work we present an application of density-functional theory for superconductors (SCDFT) to superconductivity in hydrogenated carbon nanotubes and fullerane (hydrogenated fullerene). We show that these systems are chemically similar to graphane (hydrogenated graphene) and like graphane, upon hole doping, develop a strong electron phonon coupling. This could lead to superconducting states with critical …

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Doping@HP the case of polyethylene: superconductivity!

High pressure is an exciting field that has evolved incredibly far since the pioneering work of Cailletet, Amagat and Bridgman. A substantial amount of research in the field of high pressure (post-Bridgman era) was triggered by the tantalizing idea of metalizing hydrogen (Wigner and Huntington transition) which dates back to the mid 30’s. The metalization …

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“Cold-Passivation” of Defects in Tin-Based Oxides

Our latest results arising from a collaborative work with experimental groups in École Polytechnique Fédérale de Lausanne (EPFL), Neuchâtel,  University of California Berkeley, National Institute of Advanced Industrial Science and Technology (AIST Japan) and the Institute for Nanotechnology, University of Twente, is published now in Journal of Physical Chemistry C  (link). In this work we …

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