Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors

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

(2020) Samuel Poncé et al.   REPORTS ON PROGRESS IN PHYSICS

Efficient Ab Initio Modeling of Dielectric Screening in 2D van der Waals Materials: Including Phonons, Substrates, and Doping

(2020) M. N. Gjerding et al.   Journal of Physical Chemistry C

Control of electron-electron interaction in graphene by proximity screenings

(2020) M. Kim et al.   Nature Communications

Examining two-dimensional Fröhlich model and enhancing the electron mobility of monolayer InSe by dielectric engineering

(2020) Jinlong Ma et al.   JOURNAL OF APPLIED PHYSICS

Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

(2020) Vatsal A. Jhalani et al.   PHYSICAL REVIEW LETTERS

Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids

(2020) Guillaume Brunin et al.   PHYSICAL REVIEW LETTERS

Ultrafast dynamics of hot carriers in a quasi–two-dimensional electron gas on InSe

(2020) Zhesheng Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Materials Cloud, a platform for open computational science

(2020) Leopold Talirz et al.   Scientific Data

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

(2020) Sebastiaan P. Huber et al.   Scientific Data

Adding Solvent into Ionic Liquid-Gated Transistor: The Anatomy of Enhanced Gating Performance

(2019) Wei Zhao et al.   ACS Applied Materials & Interfaces

Valley-Engineering Mobilities in Two-Dimensional Materials

(2019) Thibault Sohier et al.   NANO LETTERS

Giant effective charges and piezoelectricity in gapped graphene

(2019) O Bistoni et al.   2D Materials

Giant gate-tunable bandgap renormalization and excitonic effects in a 2D semiconductor

(2019) Zhizhan Qiu et al.   Science Advances

Van der Waals Heterostructures for High‐Performance Device Applications: Challenges and Opportunities

(2019) Shi‐Jun Liang et al.   ADVANCED MATERIALS

Electronic Polarizability as the Fundamental Variable in the Dielectric Properties of Two-Dimensional Materials

(2019) Tian Tian et al.   NANO LETTERS

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

(2018) Nicolas Mounet et al.   Nature Nanotechnology

Alternatives for Doping in Nanoscale Field-Effect Transistors

(2018) Felix Riederer et al.   PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE

Strong Anisotropic Spin-Orbit Interaction Induced in Graphene by Monolayer WS2

(2018) T. Wakamura et al.   PHYSICAL REVIEW LETTERS

Interlayer valley excitons in heterobilayers of transition metal dichalcogenides

(2018) Pasqual Rivera et al.   Nature Nanotechnology

Precision and efficiency in solid-state pseudopotential calculations

(2018) Gianluca Prandini et al.   npj Computational Materials

Mobility of two-dimensional materials from first principles in an accurate and automated framework

(2018) Thibault Sohier et al.   PHYSICAL REVIEW MATERIALS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Breakdown of Optical Phonons’ Splitting in Two-Dimensional Materials

(2017) Thibault Sohier et al.   NANO LETTERS

Out-of-plane heat transfer in van der Waals stacks through electron–hyperbolic phonon coupling

(2017) Klaas-Jan Tielrooij et al.   Nature Nanotechnology

Excitonic Linewidth Approaching the Homogeneous Limit in MoS2 -Based van der Waals Heterostructures

(2017) F. Cadiz et al.   Physical Review X

Model dielectric function for 2D semiconductors including substrate screening

(2017) Mads L. Trolle et al.   Scientific Reports

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

2D materials and van der Waals heterostructures

(2016) K. S. Novoselov et al.   SCIENCE

Temperature dependence of the electronic structure of semiconductors and insulators

(2015) S. Poncé et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Genome of van der Waals Heterostructures

(2015) Kirsten Andersen et al.   NANO LETTERS

Density-functional calculation of static screening in two-dimensional materials: The long-wavelength dielectric function of graphene

(2015) Thibault Sohier et al.   PHYSICAL REVIEW B

Excitons in van der Waals heterostructures: The important role of dielectric screening

(2015) S. Latini et al.   PHYSICAL REVIEW B

Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs

(2015) J. Sjakste et al.   PHYSICAL REVIEW B

Fröhlich Electron-Phonon Vertex from First Principles

(2015) Carla Verdi et al.   PHYSICAL REVIEW LETTERS

Charge Scattering and Mobility in Atomically Thin Semiconductors

(2014) Nan Ma et al.   Physical Review X

Improved Carrier Mobility in Few-Layer MoS2 Field-Effect Transistors with Ionic-Liquid Gating

(2013) Meeghage Madusanka Perera et al.   ACS Nano

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

Theory of neutral and charged excitons in monolayer transition metal dichalcogenides

(2013) Timothy C. Berkelbach et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Phonon dispersions and piezoelectricity in bulk and multilayers of hexagonal boron nitride

(2011) K. H. Michel et al.   PHYSICAL REVIEW B

Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces

(2011) Jun Yan et al.   PHYSICAL REVIEW B

Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane

(2011) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

Boron nitride substrates for high-quality graphene electronics

(2010) C. R. Dean et al.   Nature Nanotechnology

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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