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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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Impact of Strain and Alloy Disorder on the Electronic Properties of III-Nitride Based Two-dimensional Electron Gases

Pirouz Sohi

Over the past 20 years, III-nitrides (GaN, AlN, InN and their alloys) have proven to be an excellent material group for electronic devices, in particular, for high electron mobility transistors (HEMTs) operating at high frequency and high power. This is ma ...

EPFL2019

Spin-valley optoelectronics based on two-dimensional materials

Dmitrii Unuchek

Two-dimensional (2D) materials, in particular graphene and transition metal dichalcogenides (TMDC), have attracted great scientific interest over the last decade, revealing exceptional mechanical, electrical and optical properties. Owing to their layered n ...

EPFL2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

Electric field exfoliation and high-T-C superconductivity in field-effect hole-doped hydrogenated diamond (111)

Thibault Daniel Pierre Sohier

We investigate the possible occurrence of field-effect induced superconductivity in the hydrogenated (111) diamond surface by first-principles calculations. By computing the band alignment between bulk diamond and the hydrogenated surface, we show that the ...

2019

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Recent advances in material science and digital fabrication provide promising opportunities for product design, mechanical and biomedical engineering, robotics, architecture, art, and science. Engineered materials and personalized fabrication are revolutio ...

EPFL2019

, , ,

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW

Nicola Marzari, Nicola Colonna, Paolo Umari

The Bethe Salpeter equation (BSE) can be applied to compute from first-principles optical spectra that include the effects of screened electron hole interactions. As input, BSE calculations require single-particle states, quasiparticle energy levels, and t ...

AMER CHEMICAL SOC2019

Exciton control in a room temperature bulk semiconductor with coherent strain pulses

Majed Chergui, Oliviero Cannelli, Edoardo Baldini, Tania Palmieri

Controlling the excitonic optical properties of room temperature semiconductors using time-dependent perturbations is key to future optoelectronic applications. The optical Stark effect in bulk and low-dimensional materials has recently shown exciton shift ...

American Association for the Advancement of Science (AAAS)2019

A computational study of the electromechanical response of micro-structure engineered two port surface acoustic wave delay lines on gallium arsenide is presented. The influence on the results of geometrical, material, and mesh parameters is also discussed. ...

2019