Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

doi:10.1088/1674-1056/aca39f

Abstract By using first-principles electronic structure calculations, we propose a two-dimensional ferromagnetic semiconductor Li₂NiSe₂ with a Curie temperature above 200 K. The structure of monolayer Li₂NiSe₂ is dynamically stable, which is derived from the synthesized prototype compound Li₂NiO₂ and can be denoted as Li-decorated 1T-type NiSe₂. The Ni-Se-Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms, which can be understood in the frame of the Goodenough-Kanamori-Anderson (GKA) rules. Our systematic study of monolayer Li₂NiSe₂ enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.

Keywords: two-dimensional ferromagnetic semiconductor ferromagnetic superexchange first-principles calculations

Received: 17 September 2022
Revised: 04 November 2022
Accepted manuscript online: 17 November 2022

PACS:	75.50.Pp	(Magnetic semiconductors)
	75.70.Ak	(Magnetic properties of monolayers and thin films)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the National Key Research and Development Program of China (Grant No. 2019YFA0308603), and the National Natural Science Foundation of China (Grant No. 11934020). Computational resources were provided by the Physical Laboratory of High Performance Computing at Renmin University of China.

Corresponding Authors: Huan-Cheng Yang, Zhong-Yi Lu
E-mail: hcyang@ruc.edu.cn;zlu@ruc.edu.cn

Cite this article:

Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅) Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K 2023 Chin. Phys. B 32 037501

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Li2NiSe2: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K

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Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K