Search

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]