Please use this identifier to cite or link to this item: https://doi.org/10.1038/s41467-022-29495-y
Title: Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2
Authors: Wu, Yaze
Abdelwahab, Ibrahim 
Kwon, Ki Chang
Verzhbitskiy, Ivan
Wang, Lin
Liew, Weng Heng
Yao, Kui 
Eda, Goki 
Loh, Kian Ping 
Shen, Lei 
Quek, Su Ying 
Keywords: Science & Technology
Multidisciplinary Sciences
Science & Technology - Other Topics
THIN-FILMS
FERROELECTRICITY
POLARIZATION
Issue Date: 7-Apr-2022
Publisher: NATURE PORTFOLIO
Citation: Wu, Yaze, Abdelwahab, Ibrahim, Kwon, Ki Chang, Verzhbitskiy, Ivan, Wang, Lin, Liew, Weng Heng, Yao, Kui, Eda, Goki, Loh, Kian Ping, Shen, Lei, Quek, Su Ying (2022-04-07). Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2. NATURE COMMUNICATIONS 13 (1). ScholarBank@NUS Repository. https://doi.org/10.1038/s41467-022-29495-y
Abstract: Using high-throughput first-principles calculations to search for layered van der Waals materials with the largest piezoelectric stress coefficients, we discover NbOI2 to be the one among 2940 monolayers screened. The piezoelectric performance of NbOI2 is independent of thickness, and its electromechanical coupling factor of near unity is a hallmark of optimal interconversion between electrical and mechanical energy. Laser scanning vibrometer studies on bulk and few-layer NbOI2 crystals verify their huge piezoelectric responses, which exceed internal references such as In2Se3 and CuInP2S6. Furthermore, we provide insights into the atomic origins of anti-correlated piezoelectric and ferroelectric responses in NbOX2 (X = Cl, Br, I), based on bond covalency and structural distortions in these materials. Our discovery that NbOI2 has the largest piezoelectric stress coefficients among 2D materials calls for the development of NbOI2-based flexible nanoscale piezoelectric devices.
Source Title: NATURE COMMUNICATIONS
URI: https://scholarbank.nus.edu.sg/handle/10635/228892
ISSN: 20411723
DOI: 10.1038/s41467-022-29495-y
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