Charge transport in high-mobility conjugated polymers and molecular semiconductors

S Fratini, M Nikolka, A Salleo, G Schweicher… - Nature materials, 2020‏ - nature.com
Conjugated polymers and molecular semiconductors are emerging as a viable
semiconductor technology in industries such as displays, electronics, renewable energy …

Molecular semiconductors for logic operations: dead‐end or bright future?

G Schweicher, G Garbay, R Jouclas, F Vibert… - Advanced …, 2020‏ - Wiley Online Library
The field of organic electronics has been prolific in the last couple of years, leading to the
design and synthesis of several molecular semiconductors presenting a mobility in excess of …

Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics

JJ Zhou, J Park, IT Lu, I Maliyov, X Tong… - Computer Physics …, 2021‏ - Elsevier
Perturbo is a software package for first-principles calculations of charge transport and
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …

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

S Poncé, W Li, S Reichardt… - Reports on Progress in …, 2020‏ - iopscience.iop.org
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …

First-principles predictions of Hall and drift mobilities in semiconductors

S Poncé, F Macheda, ER Margine, N Marzari… - Physical Review …, 2021‏ - APS
Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …

Exciton-phonon interaction and relaxation times from first principles

HY Chen, D Sangalli, M Bernardi - Physical Review Letters, 2020‏ - APS
Electron-phonon interactions are key to understanding the dynamics of electrons in
materials and can be modeled accurately from first principles. However, when electrons and …

Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in Perovskite from First Principles

JJ Zhou, O Hellman, M Bernardi - Physical review letters, 2018‏ - APS
Structural phase transitions and soft phonon modes pose a long-standing challenge to
computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we …

Interface Engineering in Organic Electronics: Energy‐Level Alignment and Charge Transport

P Li, ZH Lu - Small Science, 2021‏ - Wiley Online Library
Organic light‐emitting diodes (OLEDs) and organic solar cells are new members of trillion‐
dollar semiconductor industry. The structure of these devices generally consists of a stack of …

Wannier-function software ecosystem for materials simulations

A Marrazzo, S Beck, ER Margine, N Marzari… - Reviews of Modern …, 2024‏ - APS
Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …

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

VA Jhalani, JJ Zhou, J Park, CE Dreyer, M Bernardi - Physical Review Letters, 2020‏ - APS
First-principles calculations of e-ph interactions are becoming a pillar of electronic structure
theory. However, the current approach is incomplete. The piezoelectric (PE) e-ph interaction …