Yi Sun, Nini Guo, Yujie Liu, Xiaojing Yao, Xiuyun Zhang
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引用次数: 0
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 CuCrP2S6/CuInP2S6 (CCPS/CIPS) heterostructure composed of ferroelectric (FE) CuInP2S6 and multiferroic CuCrP2S6. 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.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.