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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. [ABSTRACT FROM AUTHOR]

Adjusting the electronic and magnetic properties of materials by strain engineering is an effective strategy to improve the performance of electronic and spin electronic devices. In this paper, we study the electronic and magnetic properties of Cr 2 C and Cr 2 CX 2 (X = F, O,OH) under mechanical strain based on density functional theory. In the strain-free state, Cr 2 C and Cr 2 CO 2 are in the ferromagnetic (FM) metallic ground states, while Cr 2 CF 2 and Cr 2 C(OH) 2 are in the antiferromagnetic (AFM) semiconducting states. Applying tensile strain can enhance the magnetic moments of the Cr atoms of all the Cr 2 C and Cr 2 CX 2 (X = F, O, OH) systems. The electronic structure can also be affected with the increase of strain, e.g., resulting in narrowing of the band gap of the AFM semiconducting systems (Cr 2 CF 2 and Cr 2 C(OH) 2) and enhancing the spin-splitting of the FM metallic systems (Cr 2 C and Cr 2 CO 2). The results indicate a possible broadened applicability of strained Cr 2 C-based MXenes in future spintronics. • In the strain-free state, Cr 2 C and Cr 2 CO 2 are in the ferromagnetic (FM) metallic ground states, while Cr 2 CF 2 and Cr 2 C(OH) 2 are in the antiferromagnetic (AFM) semiconducting states. • Applying tensile strain can enhance the magnetic moments of the Cr atoms of all the Cr 2 C and Cr 2 CX 2 (X = F, O, OH) systems. • Applying tensile strain can change the electronic properties and magnetic properties of the system. [ABSTRACT FROM AUTHOR]