文献类型：期刊文献

英文题名：Effect of Electron and Hole Injection on Spin Polarization in Bis-(8-hydroxyquinoline) Zinc Molecule

作者：Yuan, Huimin[1];Zhang, Hongyu[2];Yuan, Xiaojuan[1];Pang, Zhiyong[3];Zhang, Xijian[3];Bu, Hongxia[1]

机构：[1]Qilu Normal Univ, Coll Phys & Elect Engn, Jinan 250200, Shandong, Peoples R China;[2]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[3]Shandong Univ, Sch Microelect, Jinan 250100, Peoples R China

年份：2022

卷号：35

期号：2

起止页码：455

外文期刊名：JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM

收录：;EI(收录号：20214511133942);WOS:【SCI-EXPANDED(收录号:WOS:000715214200001)】；

基金：The authors are grateful for the financial support from the National Natural Science Foundation of China (No. 11874237) and the Major Program of Shandong Province Natural Science Foundation (No. ZR2019ZD43). We also thank the National Supercomputer Center in Jinan for providing high performance computation.

语种：英文

外文关键词：First-principles calculations; Spontaneous spin polarization; Bis-(8-hydroxyquinoline) zinc (Znq(2))

摘要：The spintronic properties of molecules are essential for the development of multifunctional organic spintronic devices. Here, the spin polarization of bis-(8-hydroxyquinoline) zinc (Znq(2)) molecule upon electron and hole injection has been theoretically studied by using density-functional theory calculations. It is found that both the injected excess electrons and holes are highly spin polarized in Znq(2), leading to an approximately linearly increased magnetic moments with the amount of the charge injected. Our calculation also reveals that the spin polarization upon excess electron and hole injection may attribute to the exchange splitting of lowest unoccupied molecular orbital (LUMO)-related p states of N and C atoms of pyridyl rings and the highest occupied molecular orbital (HOMO)-related p states of O and C atoms of the phenoxide rings, respectively. The d(0) ferromagnetism in the charge-injected Znq(2) molecule is quite promising for organic spintronic devices.