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 …

Two-dimensional semiconductors with high intrinsic carrier mobility at room temperature

C Zhang, R Wang, H Mishra, Y Liu - Physical Review Letters, 2023 - APS
Two-dimensional semiconductors have demonstrated great potential for next-generation
electronics and optoelectronics, however, the current 2D semiconductors suffer from …

Electron–phonon physics from first principles using the EPW code

H Lee, S Poncé, K Bushick, S Ha**azar… - npj Computational …, 2023 - nature.com
EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

Layered semiconducting 2D materials for future transistor applications

SK Su, CP Chuu, MY Li, CC Cheng… - Small …, 2021 - Wiley Online Library
Down‐scaling of transistor size in the lateral dimensions must be accompanied by a
corresponding reduction in the channel thickness to ensure sufficient gate control to turn off …

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 …

Switchable magnetic bulk photovoltaic effect in the two-dimensional magnet CrI3

Y Zhang, T Holder, H Ishizuka, F de Juan… - Nature …, 2019 - nature.com
The bulk photovoltaic effect (BPVE) rectifies light into the dc current in a single-phase
material and attracts the interest to design high-efficiency solar cells beyond the pn junction …

Why two-dimensional semiconductors generally have low electron mobility

L Cheng, C Zhang, Y Liu - Physical review letters, 2020 - APS
Atomically thin (two-dimensional, 2D) semiconductors have shown great potential as the
fundamental building blocks for next-generation electronics. However, all the 2D …

Phonon-limited electronic transport through first principles

R Claes, S Poncé, GM Rignanese, G Hautier - Nature Reviews Physics, 2025 - nature.com
Understanding electronic transport in materials is essential to both fundamental and applied
physics, as it directly influences critical properties such as the mobility of semiconductors …

Enhanced electron-phonon interaction in multivalley materials

T Sohier, E Ponomarev, M Gibertini, H Berger… - Physical Review X, 2019 - APS
We report a combined experimental and theoretical investigation that reveals a new
mechanism responsible for the enhancement of electron-phonon coupling in doped …

The optimal electronic structure for high-mobility 2D semiconductors: exceptionally high hole mobility in 2D antimony

L Cheng, C Zhang, Y Liu - Journal of the American Chemical …, 2019 - ACS Publications
Two-dimensional (2D) semiconductors have very attractive properties for many applications
such as photoelectrochemistry. However, a significant challenge that limits their further …