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First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Publications associées (146)

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Intrinsic Polarization Super Junctions: Design of Single and Multichannel GaN Structures

Elison de Nazareth Matioli, Luca Nela, Catherine Erine, Amirmohammad Miran Zadeh

Super junctions (SJs) have enabled unprecedented performance in Silicon power devices, which could be further improved by applying this concept to wide bandgap semiconductors like gallium nitride (GaN). Currently, polarization super junctions (PSJs) are th ...

2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Rubén Laplaza Solanas, Frédéric Célerse, Veronika Juraskova

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Thermally stimulated current (TSC) is a widely used technique to assess trap states and extract their density, energy, and capture rate using analytical expressions. In many cases, the latter are derived from physical models pertaining to inorganic semicon ...

AIP Publishing2022

Roadmap on Machine learning in electronic structure

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi, Max David Veit

In recent years, we have been witnessing a paradigm shift in computational materials science. In fact, traditional methods, mostly developed in the second half of the XXth century, are being complemented, extended, and sometimes even completely replaced by ...

IOP Publishing Ltd2022

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

Alfredo Pasquarello, Stefano Falletta, Jing Yang

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...

2022

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Molecular simulations allow to investigate the behaviour of materials at the atomistic level, shedding light on phenomena that cannot be directly observed in experiments. Accurate results can be obtained with ab initio methods, while simulations of large-s ...

EPFL2021

GaN vertical power devices on silicon substrates

Riyaz Mohammed Abdul Khadar

Gallium Nitride (GaN) is a wonder material which has widely transformed the world by enabling energy-efficient white light-emitting diodes. Over the past decade, GaN has also emerged as one of the most promising materials for developing power devices which ...

EPFL2021

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densi ...

2021

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Nicola Marzari

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in gen ...

2021