MXene纳米压电器件的材料设计与性能研究

Two-dimensional nano-piezoelectric materials attract great attention for their applications in the emerging disciplines such as the biosensors, nano-motors and nanogenerators. MXenes, a new family of two-dimensional nanomaterials discovered in recent years, present excellent performances in different aspects such as thermal stabilities, charge carrier or phonon transportation and band structures. Therefore, MXene is a promising candidate for novel nano-piezoelectric materials. In this project, investigations will be focused on the piezoelectric properties of MXenes by theoretical structural design as well as experiments. Since MXene structures can be readily controlled through atomic substitution, surface functional groups, we will perform first-principles calculations using density functional theory for the exploration of MXenes with non-centrosymmetric structures and predict the typical physical properties including structures stability, piezoelectric or mechanical moduli. This work will be devoted in the discovery of the principles for the influence of microstructural evolution on the macroscopic physical properties with the scheme of materials informatics. On the basis of the theoretical results, we will also fabricate MXenes with piezoelectric properties by process optimization and assemble the corresponding piezoelectric devices, which will be utilized for verification and analysis. Finally, we will also build of a database including available data from both theoretical calculations and experimental observations in this proposed work, outcomes of which might provide a strong support towards the application of MXene materials in nano-piezoelectric device.

二维纳米压电材料因在生物传感器、纳米马达、纳米发电机等新兴材料学科的应用而备受瞩目。MXene是近年来发现的一种新型二维层状纳米材料，在热稳定性，电荷和声子输运、能带结构等方面表现出优异的性能，因而有用作新型纳米压电材料的潜在前景。本项目围绕MXene的压电性能展开理论结构设计和实验研究。由于MXene可采用固溶、加入表面官能团等方法进行结构调控，我们采用第一性原理计算对MXene材料进行非中心对称结构搜索，并预测稳定性、力学模量和压电系数等重要物性，通过材料信息学手段着力探明MXene原子尺度下微观结构改变对其宏观压电性能影响的基本规律。基于理论研究结果，通过实验工艺优化，我们将制备出具有压电特性的MXene材料并制成压电器件样品，进而完成验证分析。最后，本项目还将已有理论和实验数据整合形成MXene压电材料和器件数据库，工作成果有望为MXene在纳米压电器件领域的应用提供有力支撑。

MXene是近年来发现的一种新型二维层状纳米材料，在热稳定性，电荷和声子输运、能带结构等方面表现出优异的性能，部分MXene材料因非中心对称结构具有一定压电性，有制备成为新型纳米压电材料的潜在前景。本项目围绕MXene的压电性能展开理论结构设计和实验研究，采用第一性原理计算建立固溶、非对称表面官能团模型的方法进行结构调控，并对周期表中非中心对称结构MXene进行搜索，预测稳定性、力学模量和压电系数等重要物性参数，通过材料信息学手段着力探明MXene原子尺度下微观结构改变对其宏观压电性能影响的基本规律。基于理论研究结果，通过实验工艺优化，能够制备具有压电特性的MXene材料。将已有理论和实验数据整合进入MXene压电材料和器件数据库，对比其他二维材料的压电系数，分析其用于纳米电子器件材料的潜力，为MXene在纳米压电器件领域的应用提供有力支撑。