物理学报2023，Vol.72Issue(24)：185-196,12.DOI:10.7498/aps.72.20230921
二维kagome晶格过渡金属酞菁基异质结的电子性质
Electronic properties of two-dimensional kagome lattice based on transition metal phthalocyanine heterojunctions
摘要
Abstract
Transition metal phthalocyanine molecules serve as building blocks for two-dimensional(2D)metal-organic frameworks with potential applications in optics,electronics,and spintronics.Previous theoretical studies predicted that a two-dimensional transition metal phthalocyanine framework with kagome lattice(kag-TMPc)has stable magnetically ordered properties,which are promising for spintronics and optoelectronics.However,there is a lack of studies on their heterojunctions,which can effectively tune the properties through interlayer coupling despite its weak nature.Here we use the density functional theory(DFT)to calculate the electronic properties of eight representative 2D kag-TMPc vertical heterojunctions with two different stackings(AA and AB)and interlayer distances.We find that most of the kag-MnPc-based heterojunctions can maintain the electronic properties of monolayer materials with low bandgap.The kag-MnPc/ZnPc is a ferromagnetic semiconductor with magnetic exchange energy above 40 meV,regardless of stacking sequences;the electronic properties of kag-MnPc/MnPc heterojunctions change from magnetic half-metal to magnetic semiconductor during the transition from AA stacking to AB stacking.Interestingly,the AB stacked kag-CuPc/CoPc heterojunction is a ferromagnetic semiconductor,and the spin-polarized energy band arrangement changes with the layer spacing:when the layer spacing is as long as the equilibrium distance,the spin-up and spin-down energy bands are aligned as type Ⅱ;when the layer spacing increases by 0.2 Å,the spin-up energy bands are aligned as type-Ⅰ energy bands,while the spin-down energy bands are aligned as type-Ⅱ energy bands.This distance-dependent spin properties can realize magnetic optoelectronic"switching"and has potential applications in new magnetic field modulated electromagnetic and optoelectronic devices.关键词
磁性材料/异质结/第一性原理计算/有机金属框架Key words
magnetic material/heterojunction/first principles/metal organic framework引用本文复制引用
姜舟,蒋雪,赵纪军..二维kagome晶格过渡金属酞菁基异质结的电子性质[J].物理学报,2023,72(24):185-196,12.基金项目
国家自然科学基金(批准号:12274050)资助的课题.Project supported by the National Natural Science Foundation of China(Grant No.12274050). （批准号:12274050）
