In present work, we perform first-principles calculations about the interface coupling between ferromagnetic 1T-VSe₂ monolayer and ferroelectric BiFeO₃(0001) substrate, as well as the influence of ferroelectric polarization reversal on the electronic and magnetic properties in the 1T-VSe₂ monolayer. We find that the interfacial charge transfer of 10¹³ − 10¹⁴ e/cm² order of magnitude in the 1T-VSe₂/BiFeO₃(0001) heterostructure causes remarkable change in electron occupation of the V 3d orbitals, which leads to very distinct electronic and magnetic properties in the 1T-VSe₂ monolayer with respect to its free-standing form. Furthermore, our results predict that the electronic and magnetic properties of the 1T-VSe₂ monolayer can be significantly modulated by polarization reversal of the ferroelectric substrate. The large magnetoelectric coupling coefficient accessing 10^-10 G⋅cm²/V order of magnitude implies that the 1T-VSe₂/BiFeO₃(0001) hybrid system is an novel type of composite multiferroics and provides exciting prospects in new frontiers of spintronic devices.

在当前的工作中，我们对铁磁1 T -VSe ₂单层与铁电BiFeO ₃（0001）衬底之间的界面耦合进行第一性原理计算，以及铁电极化反转对1 T中电子和磁性的影响-VSe ₂单层。我们发现，在1 T -VSe ₂ / BiFeO ₃（0001）异质结构中10 ¹³ − 10 ¹⁴ e / cm ²数量级的界面电荷转移会导致V 3 d的电子占据发生显着变化。轨道，就其独立形式而言，在1 T -VSe ₂单层中产生非常不同的电子和磁性。此外，我们的结果预测1 T -VSe ₂单层的电子和磁性可以通过铁电基板的极化反转来显着调节。大磁电耦合系数访问10 ^-10 G⋅cm ²大小的/ V顺序意味着1 Ť -VSe ₂ /的BiFeO ₃（0001）的混合动力系统是一种新颖型复合multiferroics的，并提供在自旋电子新领域激动人心的前景设备。