Flexoelectric Polarization in Wrinkled Janus Transition-Metal Dichalcogenide Monolayers
Abstract
Strain-gradient engineering via out-of-plane wrinkling offers a powerful route to tune electronic and electromechanical properties in two-dimensional (2D) materials. Here, we systematically investigate the electronic and flexoelectric response of wrinkled Janus MoSSe/MoSeS monolayers using density functional theory (DFT) calculations coupled with continuum elastica modeling. Exploring varying wrinkle sizes and compressive strain levels (5%−20%), we show that the global out-of-plane polarization follows a linear behavior when parameterized by the projected aspect ratio of the nanowrinkles. On this basis, we develop a physically grounded geometric model incorporating an effective 2D flexoelectric coefficient, which accurately predicts DFT polarizations without requiring higher-order nonlinear parameters. Atom- and orbital-resolved charge density analyses reveal the microscopic origin of this behavior: while the central Mo 4d-orbital manifold acts as a robust, linear flexoelectric core, local curvature drives continuous, chemically asymmetric charge transfer between the S 3p and Se 4p sublayer manifolds. Our findings establish clear geometric design rules for harnessing Janus-based flexoelectricity for flexible nanoelectronics and optoelectronics.
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BibTeX
@misc{velja2026flexoelectric,
title = {{Flexoelectric Polarization in Wrinkled Janus Transition-Metal Dichalcogenide Monolayers}},
author = {Stefan Velja and Surender Kumar and Domenico Corona and Caterina Cocchi},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.08295},
eprint = {2609.08295},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.08295},
}
RIS
TY - UNPB
TI - Flexoelectric Polarization in Wrinkled Janus Transition-Metal Dichalcogenide Monolayers
AU - Stefan Velja
AU - Surender Kumar
AU - Domenico Corona
AU - Caterina Cocchi
PY - 2026
DA - 2026/09/08
PB - arXiv
DO - 10.48550/arxiv.2609.08295
UR - https://arxiv.org/abs/2609.08295
AB - Strain-gradient engineering via out-of-plane wrinkling offers a powerful route to tune electronic and electromechanical properties in two-dimensional (2D) materials. Here, we systematically investigate the electronic and flexoelectric response of wrinkled Janus MoSSe/MoSeS monolayers using density functional theory (DFT) calculations coupled with continuum elastica modeling. Exploring varying wrinkle sizes and compressive strain levels (5%−20%), we show that the global out-of-plane polarization follows a linear behavior when parameterized by the projected aspect ratio of the nanowrinkles. On this basis, we develop a physically grounded geometric model incorporating an effective 2D flexoelectric coefficient, which accurately predicts DFT polarizations without requiring higher-order nonlinear parameters. Atom- and orbital-resolved charge density analyses reveal the microscopic origin of this behavior: while the central Mo 4d-orbital manifold acts as a robust, linear flexoelectric core, local curvature drives continuous, chemically asymmetric charge transfer between the S 3p and Se 4p sublayer manifolds. Our findings establish clear geometric design rules for harnessing Janus-based flexoelectricity for flexible nanoelectronics and optoelectronics.
ER -