Li Hui, Zhou Tianxiang, Xu Kang, Wang Han, Lu Wenke, Liu Jinyi
School of Materials Science and Engineering, Chang'an University, Xi'an 710064, China.
Materials (Basel). 2024 Apr 30;17(9):2118. doi: 10.3390/ma17092118.
The structural, elastic, piezoelectric, and electronic properties of Li-doped KNaNbO (KNaLiNbO, KNN-L) are calculated. The properties of KNN-L are related to the Li-doping content and the replaced K or Na atoms. The bulk modulus, the shear modulus, and Young's modulus of KNN-L are mostly higher than those of KNN, and the hardness value increases. The Poisson ratio of KNN-L is lower than that of most KNN, and the ductility is reduced. All doped structures are direct band gap semiconductors. KNaLiNbO has the largest piezoelectric charge constant, = 44.72 pC/N, in the respective structures, which is 1.5 fold that of KNaNbO (29.15 pC/N). The excellent piezoelectric performance of Li-doping KNN-L was analyzed from the insights of elastic and electronic properties.
计算了锂掺杂的KNaNbO（KNaLiNbO，KNN-L）的结构、弹性、压电和电子性质。KNN-L的性质与锂掺杂含量以及被取代的K或Na原子有关。KNN-L的体积模量、剪切模量和杨氏模量大多高于KNN，硬度值增加。KNN-L的泊松比低于大多数KNN，延展性降低。所有掺杂结构均为直接带隙半导体。在各自的结构中，KNaLiNbO具有最大的压电电荷常数，d33 = 44.72 pC/N，是KNaNbO（29.15 pC/N）的1.5倍。从弹性和电子性质的角度分析了锂掺杂KNN-L优异的压电性能。
