A variety of interface and strain tuning electronic properties of the MoS2/Cr2CX 2 van der Waals heterostructures

Two-dimensional transition metal carbide Cr2C is a potential magnetic material with controllable magnetic properties. The structures of MoS2 and Cr2CX2 (X = O, F, OH) are similar, and the lattice constants are about the same. The present work addresses interfaces between the nonmagnetic semiconductor MoS2 and the ferromagnetic metal Cr2C and Cr2CO2, as well as the antiferromagnetic semiconductor Cr2CX2 (X = F and OH), to explore the potential of these new hybrid systems in all-2D electronic and optoelectronic devices. The electronic structure of the van der Waals heterostructures composed of the MoS2 and Cr2CX2 monolayers is studied using first-principles method. Our results show that the electronic structure of the MoS2/Cr2CX2 heterostructures with different functional groups is very different. While MoS2/Cr2C and MoS2/Cr2CO2 are metals, MoS2/Cr2CF2 and MoS2/Cr2C(OH)2 are semiconductors. Biaxial strain applied to the heterostructures of MoS2/Cr2CF2 and MoS2/Cr2C(OH)2 makes their band gap decreasing and even causes a phase transition from semiconductor to metal. The results indicate that the MoS2/Cr2CX2 heterostructures can have tunable electronic and magnetic properties with different functional groups introduced or strain applied, which would have potential applications in designing high-performance electronic devices.