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

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL
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.

多铁范德华异质结构CuInP2S6/CuCrP2S6:电开关电子特性和能带对准
构建范德华异质结构是设计多铁材料的有效方法。本文通过第一性原理计算,研究了由铁电态(FE) CuCrP2S6和多铁态CuCrP2S6组成的CuCrP2S6/CuInP2S6 (CCPS/CIPS)异质结构的电子和磁性能。结果表明,CCPS-P↓/CIPS-P↓是一种铁磁半金属,在自旋下通道中具有II型带向,而对于CCPS-P↑/CIPS-P↑、CCPS-P↑/CIPS-P↓和CCPS-P↓/CIPS-P↑,它们都是具有II型带向的FM半导体。此外,在双轴应变作用下,CCPS/CIPS的电子性能会发生变化;即,CCPS-P↓/ cps - p↓可以从FM半金属转变为FM半导体,并且在双轴应变下,CCPS-P↑/ cps - p↑、CCPS-P↑/ cps - p↓和CCPS-P↓/ cps - p↑在两个自旋通道中的带隙都在缩小。这些特性表明,CCPS/CIPS异质结构可以成为潜在的非易失性存储器件材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
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.
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