Journal
NPJ COMPUTATIONAL MATERIALS
Volume 7, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41524-021-00547-z
Keywords
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Funding
- NSFC [11974269, 51728203, 51621063, 51601140, 51701149, 51671155, 91963111]
- 111 project 2.0 [BP0618008]
- National Science Basic Research Plan in the Shaanxi Province of China [2018JM5168]
- Innovation Capability Support Program of Shaanxi [2018PT-28, 2017KTPT-04]
- ARC discovery projects [DP180101744]
- State Key Laboratory for Mechanical Behavior of Materials
- HPC platform of Xi'an Jiaotong University
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Using density functional theory calculations, this study found that CrS2 has the most diverse electronic and magnetic properties, with strain tunability, making it an ideal material for potential spintronic devices.
Lateral heterostructures of two-dimensional (2D) materials, integrating different phases or materials into a single piece of nanosheet, have attracted intensive research interests for electronic devices. Extending the 2D lateral heterostructures to spintronics demands more diverse electromagnetic properties of 2D materials. In this paper, using density functional theory calculations, we survey all IV, V, and VI group transition metal dichalcogenides (TMDs) and discover that CrS2 has the most diverse electronic and magnetic properties: antiferromagnetic (AFM) metallic 1T phase, non-magnetic (NM) semiconductor 2H phase, and ferromagnetic (FM) semiconductor 1T' phase with a Curie temperature of similar to 1000K. Interestingly, we find that a tensile or compressive strain can turn the 1T' phase into a spin-up or spin-down half-metal. Such strain tunability can be attributed to the lattice deformation under tensile/compressive strain that selectively promotes the spin-up/spin-down VBM (valence band bottom) orbital interactions. The diverse electromagnetic properties and the strain tunability enable strain-controlled spintronic devices using a single piece of Crs(2) nanosheet with improved energy efficiency. As a demo, a prototypical design of the spin-valve logic device is presented. It offers a promising solution to address the challenge of high energy consumption in miniaturized spintronic devices.
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