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Publications associées (31)

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Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Alfredo Pasquarello, Assil Bouzid

Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...

WILEY-V C H VERLAG GMBH2019

Contaminant loading and competitive access of Pb, Zn and Mn(III) to vacancy sites in biogenic MnO2

Louise Helene Soegaard Jensen

The scavenging properties of MnO2 are largely attributed to sorption on layer vacancy sites. However, co-occurrence of Mn(II, III) with MnO2 can change mineral reactivity by modifying its Mn(III) content or number of free vacancy sites. These processes are ...

2018

Temperature Dependence of the Vacancy Formation Energy in Solid He-4

Riccardo Rota

We studied the thermal effects on the behavior of incommensurate solid He-4 at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the vacancies delocalize and ...

2018

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Bingqing Cheng

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...

2018

Defect Mitigation of Solution-Processed 2D WSe2 Nanoflakes for Solar-to-Hydrogen Conversion

Kevin Sivula, Nestor Guijarro Carratala, Xiaoyun Yu, Melissa Catherine Olson

Few-atomic-layer nanoflakes of liquid-phase exfoliated semiconducting transition metal dichalcogenides (TMDs) hold promise for large-area, high-performance, low-cost solar energy conversion, but their performance is limited by recombination at defect sites ...

American Chemical Society (ACS)2018

Defect chemistry of methylammonium lead iodide

Alessandro Senocrate

The present work deals with the defect chemistry and charge transport properties in halide perovskites, and in particular in the archetypal methylammonium lead iodide. These materials are extensively researched due to their very promising application as li ...

EPFL2018

Electronic Transport in 2D Materials with Strong Spin-orbit Coupling

Artem Pulkin

The thesis describes the computational study of structural, electonic and transport properties of monolayer transition metal dichalcogenides (TMDs) in the stable 2H and the metastable 1T' phases. Several aspects have been covered by the study including the ...

EPFL2017

Nanoscale Defect Engineering and the Resulting Effects on Domain Wall Dynamics in Ferroelectric Thin Films

Nava Setter, Dragan Damjanovic, Silviu Cosmin Sandu, Ludwig Feigl

Defect engineering is one of the cornerstones of the modern electronics industry. Almost all electronic devices include materials that have been doped by ion bombardment. For materials where crystallinity is essential, such as ferroelectrics, defect type a ...

Wiley-Blackwell2017

Migration of cations induces reversible performance losses over day/night cycling in perovskite solar cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Ulf Anders Hagfeldt, Wolfgang Richard Tress, Michael Saliba, Antonio Abate, Juan-Pablo Correa-Baena, Konrad Domanski

Perovskites have been demonstrated in solar cells with a power conversion efficiency of well above 20%, which makes them one of the strongest contenders for next generation photovoltaics. While there are no concerns about their efficiency, very little is ...

Royal Soc Chemistry2017

Localized electronic states at grain boundaries on the surface of graphene and graphite

Oleg Yazyev, Gabriel Albert Autes

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...

Iop Publishing Ltd2016

Hydrogen–vacancy–dislocation interactions in α-Fe

William Curtin, Ali Tehranchi

Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Quantum- ...

Institute of Physics2016