Phonon-assisted shift-current from first-principles: application to AlN monolayer
Abstract
In this work, we present a first-principles approach to investigate phonon-assisted shift current in extended systems. Our method combines the special displacement technique with real-time simulations based on the dynamical Berry phase. Merging these two frameworks enables direct access to non-linear optical responses at finite temperatures, while naturally incorporating phonon scattering and phonon-assisted electronic transitions into the time-dependent dynamics. This allows us to capture temperature-dependent features and lattice fluctuations that are essential for a realistic description of non-linear photocurrent generation. As a representative example, we apply our approach to the shift-current response of a monolayer of hexagonal AlN (h-AlN). This system provides an ideal testing ground because it features an indirect band gap and lacks inversion symmetry. Moreover, h-AlN layers of different thicknesses have been fabricated and characterized in a variety of experimental settings, opening the concrete possibility of testing our predictions. Our results demonstrate the relevance of phonon-mediated processes and the importance of temperature in determining the magnitude and spectral features of the shift current in layered materials.
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BibTeX
@misc{mao2026phononassisted,
title = {{Phonon-assisted shift-current from first-principles: application to AlN monolayer}},
author = {Yuncheng Mao and Pierre Lechifflart and Elena Cannuccia and Claudio Attaccalite},
howpublished = {HAL},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.35662},
eprint = {2610.35662},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05840290v1},
}
RIS
TY - UNPB
TI - Phonon-assisted shift-current from first-principles: application to AlN monolayer
AU - Yuncheng Mao
AU - Pierre Lechifflart
AU - Elena Cannuccia
AU - Claudio Attaccalite
PY - 2026
DA - 2026/10/26
PB - HAL
DO - 10.48550/arxiv.2610.35662
UR - https://hal.science/hal-05840290v1
AB - In this work, we present a first-principles approach to investigate phonon-assisted shift current in extended systems. Our method combines the special displacement technique with real-time simulations based on the dynamical Berry phase. Merging these two frameworks enables direct access to non-linear optical responses at finite temperatures, while naturally incorporating phonon scattering and phonon-assisted electronic transitions into the time-dependent dynamics. This allows us to capture temperature-dependent features and lattice fluctuations that are essential for a realistic description of non-linear photocurrent generation. As a representative example, we apply our approach to the shift-current response of a monolayer of hexagonal AlN (h-AlN). This system provides an ideal testing ground because it features an indirect band gap and lacks inversion symmetry. Moreover, h-AlN layers of different thicknesses have been fabricated and characterized in a variety of experimental settings, opening the concrete possibility of testing our predictions. Our results demonstrate the relevance of phonon-mediated processes and the importance of temperature in determining the magnitude and spectral features of the shift current in layered materials.
ER -