Wang, X., Zhou, J., Wang, X., Shen, L., & Feng, Y. P. (2025). Heterobilayer Ferroelectricity with Competitive Polarization. ACS Nano. https://doi.org/10.1021/acsnano.5c11217
Abstract:
Two-dimensional ferroelectrics with large out-of-plane polarization (OOP) are promising for the design of low-power memory and logic devices, but their experimental realization remains limited due to the scarcity of homobilayers and the complexity of heterobilayers. Here, we perform high-throughput screening of 24,960 configurations and identify 43 semiconducting heterobilayer ferroelectrics with an OOP exceeding the experimentally reported value in MoS(2)/WS(2) while maintaining sliding barriers below 100 meV/f.u. Among them, CdO/InN exhibits an OOP nearly 50 times greater than that of MoS(2)/WS(2), along with a low sliding barrier of around 35 meV/f.u., making it a candidate that combines strong polarization with low-energy switching. The data analysis shows that heterobilayers composed of single-atom-layer monolayers mostly exhibit enhanced sliding ferroelectric behavior, providing a library of ferroelectrics. In addition, we develop a multiscale physical model that links monolayer characteristics to the sliding ferroelectric response by combining structural projection and polarization decomposition. This physical mechanism reveals a crucial competition between interlayer and intralayer dipoles in heterobilayer systems.
License type:
Publisher Copyright
Funding Info:
There was no specific funding for the research done