First-principle study on honeycomb fluorated-InTe monolayer with large Rashba spin splitting and direct bandgap

摘要： Rashba e?ect is much related to next-generation spintronic devices. It is highly desirable to search for Rashba materials with large Rashba spin splitting, which is considered as the key factor for the application of spin ?eld-e?ect transistor. Here, we design a two-dimensional monolayer of ?uorated-InTe (InTeF) with large Rashba spin splitting and direct bandgap on the basis of ?rst-principles calculations. InTeF monolayer is energetically and dynamically stable based on the calculations of cohesive energy and phonon dispersion. Remarkably, the Rashba parameter αR is about 1.08 eV·?, comparable to that of the BiTeI monolayer (1.86 eV·?). The direct bandgap is estimated to be 2.48 eV by HSE06 hybrid functional, which shows good prospects in light-emitting devices and photodetectors. To further explore the e?ect of substrates on the electronic structure of InTeF monolayer, we build two heterostructures, and the results show that the strength of Rashba e?ect and the direct bandgap nature in InTeF monolayer can be well preserved under the in?uence of substrates. Based on the above ?ndings in our work, InTeF monolayer is considered to be one of the promising 2D materials for the application of spintronics as well as optoelectronics.