论文标题
数据驱动的高性能分层范德华的发现压电NBOI2
Data-driven discovery of high performance layered van der Waals piezoelectric NbOI2
论文作者
论文摘要
使用高通量的第一原理计算来搜索具有最大压电应力系数的分层范德华材料，我们发现NBOI2是被筛选的2940个单层中的一种。 NBOI2的压电性能与厚度无关，其机电耦合因子接近统一是电气和机械能之间最佳相互转换的标志。激光扫描振动仪对散装和几层NBOI2晶体的研究验证了它们巨大的压电反应，超过了内部参考，例如In2Se3和Cuinp2S6。此外，我们基于这些材料中键的共价和结构扭曲，对Nbox2（X = Cl，Br，I）中反相关的压电和铁电反应的原子起源提供了见解。我们发现，NBOI2在2D材料中具有最大的压电应力系数，要求开发基于NBOI2的柔性纳米级压电设备。
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.
