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

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

(2018) Nicolas Mounet et al.   Nature Nanotechnology

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

Data Mining for New Two- and One-Dimensional Weakly Bonded Solids and Lattice-Commensurate Heterostructures

(2017) Gowoon Cheon et al.   NANO LETTERS

Flexural-Phonon Scattering Induced by Electrostatic Gating in Graphene

(2017) Tue Gunst et al.   PHYSICAL REVIEW LETTERS

Topology-Scaling Identification of Layered Solids and Stable Exfoliated 2D Materials

(2017) Michael Ashton et al.   PHYSICAL REVIEW LETTERS

Electron-phonon interactions from first principles

(2017) Feliciano Giustino   REVIEWS OF MODERN PHYSICS

Origin of the crossover from polarons to Fermi liquids in transition metal oxides

(2017) Carla Verdi et al.   Nature Communications

Mechanical Isolation of Highly Stable Antimonene under Ambient Conditions

(2016) Pablo Ares et al.   ADVANCED MATERIALS

Few-Layer Antimonene by Liquid-Phase Exfoliation

(2016) Carlos Gibaja et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles

(2016) Zhenghe Jin et al.   APPLIED PHYSICS LETTERS

AiiDA: automated interactive infrastructure and database for computational science

(2016) Giovanni Pizzi et al.   COMPUTATIONAL MATERIALS SCIENCE

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions

(2016) S. Poncé et al.   COMPUTER PHYSICS COMMUNICATIONS

High electron mobility, quantum Hall effect and anomalous optical response in atomically thin InSe

(2016) Denis A. Bandurin et al.   Nature Nanotechnology

Intrinsic Charge Carrier Mobility in Single-Layer Black Phosphorus

(2016) A. N. Rudenko et al.   PHYSICAL REVIEW LETTERS

Performance of arsenene and antimonene double-gate MOSFETs from first principles

(2016) Giovanni Pizzi et al.   Nature Communications

Two-dimensional semiconductors for transistors

(2016) Manish Chhowalla et al.   Nature Reviews Materials

Realization of Room-Temperature Phonon-Limited Carrier Transport in Monolayer MoS2by Dielectric and Carrier Screening

(2015) Zhihao Yu et al.   ADVANCED MATERIALS

High-Performance Monolayer WS2Field-Effect Transistors on High-κ Dielectrics

(2015) Yang Cui et al.   ADVANCED MATERIALS

High-Quality Black Phosphorus Atomic Layers by Liquid-Phase Exfoliation

(2015) Poya Yasaei et al.   ADVANCED MATERIALS

Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study

(2015) Yanli Wang et al.   Nanoscale Research 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

Electrical transport limited by electron-phonon coupling from Boltzmann transport equation: Anab initiostudy of Si, Al, andMoS2

(2015) Wu Li   PHYSICAL REVIEW B

First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity

(2015) Thomas Brumme 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

Ab initiostudy of electron-phonon interaction in phosphorene

(2015) Bolin Liao et al.   PHYSICAL REVIEW B

Fröhlich Electron-Phonon Vertex from First Principles

(2015) Carla Verdi et al.   PHYSICAL REVIEW LETTERS

Phonon hydrodynamics in two-dimensional materials

(2015) Andrea Cepellotti et al.   Nature Communications

Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics

(2015) Damien Hanlon et al.   Nature Communications

High-mobility and air-stable single-layer WS2 field-effect transistors sandwiched between chemical vapor deposition-grown hexagonal BN films

(2015) M Waqas Iqbal et al.   Scientific Reports

Electronic Structure and Carrier Mobilities of Arsenene and Antimonene Nanoribbons: A First-Principle Study

(2015) Yanli Wang et al.   Nanoscale Research Letters

Electrical Transport Properties of Single-Layer WS2

(2014) Dmitry Ovchinnikov et al.   ACS Nano

Electron and Hole Mobilities in Single-Layer WSe2

(2014) Adrien Allain et al.   ACS Nano

Pseudopotentials periodic table: From H to Pu

(2014) Andrea Dal Corso   COMPUTATIONAL MATERIALS SCIENCE

Mono- and Bilayer WS2 Light-Emitting Transistors

(2014) Sanghyun Jo et al.   NANO LETTERS

Electron–Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene

(2014) Cheol-Hwan Park et al.   NANO LETTERS

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths

(2014) Giorgia Fugallo et al.   NANO LETTERS

Two-dimensional semiconductors with possible high room temperature mobility

(2014) Wenxu Zhang et al.   Nano Research

A first principles method to simulate electron mobilities in 2D materials

(2014) Oscar D Restrepo et al.   NEW JOURNAL OF PHYSICS

Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation

(2014) Thibault Sohier et al.   PHYSICAL REVIEW B

Intrinsic transport properties of electrons and holes in monolayer transition-metal dichalcogenides

(2014) Zhenghe Jin et al.   PHYSICAL REVIEW B

Towards intrinsic charge transport in monolayer molybdenum disulfide by defect and interface engineering

(2014) Zhihao Yu et al.   Nature Communications

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

(2014) Jingsi Qiao et al.   Nature Communications

Large-Area Synthesis of Highly Crystalline WSe2 Monolayers and Device Applications

(2013) Jing-Kai Huang et al.   ACS Nano

Mobility engineering and a metal–insulator transition in monolayer MoS2

(2013) Branimir Radisavljevic et al.   NATURE MATERIALS

Quasiparticle band structures and optical properties of strained monolayer MoS2and WS2

(2013) Hongliang Shi et al.   PHYSICAL REVIEW B

Density-dependent electrical conductivity in suspended graphene: Approaching the Dirac point in transport

(2013) S. Das Sarma et al.   PHYSICAL REVIEW B

Ab initiovariational approach for evaluating lattice thermal conductivity

(2013) Giorgia Fugallo et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Acoustic phonon limited mobility in two-dimensional semiconductors: Deformation potential and piezoelectric scattering in monolayer MoS2from first principles

(2013) Kristen Kaasbjerg et al.   PHYSICAL REVIEW B

Intrinsic electrical transport properties of monolayer silicene and MoS2from first principles

(2013) Xiaodong Li et al.   PHYSICAL REVIEW B

Two-Dimensional Materials from Data Filtering andAb InitioCalculations

(2013) S. Lebègue et al.   Physical Review X

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

Symmetry-dependent phonon renormalization in monolayer MoS2transistor

(2012) Biswanath Chakraborty et al.   PHYSICAL REVIEW B

Unraveling the acoustic electron-phonon interaction in graphene

(2012) Kristen Kaasbjerg et al.   PHYSICAL REVIEW B

Phonon-limited mobility inn-type single-layer MoS2from first principles

(2012) Kristen Kaasbjerg et al.   PHYSICAL REVIEW B

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Single-layer MoS2 transistors

(2011) B. Radisavljevic et al.   Nature Nanotechnology

Electronic transport in two-dimensional graphene

(2011) S. Das Sarma et al.   REVIEWS OF MODERN PHYSICS

Temperature-dependent resistivity of suspended graphene

(2010) Eros Mariani et al.   PHYSICAL REVIEW B

Kohn-Sham potential with discontinuity for band gap materials

(2010) M. Kuisma et al.   PHYSICAL REVIEW B

Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach

(2010) Matteo Calandra et al.   PHYSICAL REVIEW B

First-principles analysis of electron-phonon interactions in graphene

(2010) K. M. Borysenko et al.   PHYSICAL REVIEW B

Controlling Electron-Phonon Interactions in Graphene at Ultrahigh Carrier Densities

(2010) Dmitri K. Efetov et al.   PHYSICAL REVIEW LETTERS

First-principles calculations of electron mobilities in silicon: Phonon and Coulomb scattering

(2009) O. D. Restrepo et al.   APPLIED PHYSICS LETTERS

Intrinsic mobility in graphene

(2009) R S Shishir et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Screening-induced temperature-dependent transport in two-dimensional graphene

(2009) E. H. Hwang et al.   PHYSICAL REVIEW B

Optical properties of graphene antidot lattices

(2008) Thomas G. Pedersen et al.   PHYSICAL REVIEW B

Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite

(2008) Michele Lazzeri et al.   PHYSICAL REVIEW B

Substrate-limited electron dynamics in graphene

(2008) S. Fratini et al.   PHYSICAL REVIEW B

Acoustic phonon scattering limited carrier mobility in two-dimensional extrinsic graphene

(2008) E. H. Hwang et al.   PHYSICAL REVIEW B

Giant Nonadiabatic Effects in Layer Metals: Raman Spectra of Intercalated Graphite Explained

(2008) A. Marco Saitta et al.   PHYSICAL REVIEW LETTERS