Multiferroic Van der Waals Heterostructure <scp>CuInP₂S₆</scp>/<scp>CuCrP₂S₆</scp>: Electrically Switchable Electronic Properties and Band Alignment

ABSTRACT Building van der Waals heterostructure is an effective method to design multiferroic materials. Here, by performing first principles calculations, we study the electronic and magnetic properties of CuCrP 2 S 6 /CuInP 2 S 6 (CCPS/CIPS) heterostructure composed of ferroelectric (FE) CuInP 2 S 6 and multiferroic CuCrP 2 S 6 . It is shown that CCPS‐P↓/CIPS‐P↓ is a ferromagnetic (FM) half metal, with the band alignment of type II in the spin‐down channel, while for CCPS‐P↑/CIPS‐P↑, CCPS‐P↑/CIPS‐P↓, and CCPS‐P↓/CIPS‐P↑, they are all FM semiconductors with type II band alignment. Moreover, the electronic properties of CCPS/CIPS can be changed under biaxial strains; that is, CCPS‐P↓/CIPS‐P↓ can change from FM half metal to FM semiconductor, and CCPS‐P↑/CIPS‐P↑, CCPS‐P↑/CIPS‐P↓, and CCPS‐P↓/CIPS‐P↑ have shrinking band gaps in both spin channels under biaxial strains. Such characteristics suggest CCPS/CIPS heterostructure can be potential nonvolatile memory device materials.