Strain-tunable magnetic and electronic properties of a CuCl3 monolayer. Issue 28 (12th July 2022)

• Record Type: Journal Article
• Authors: Lin, Like; Liu, Hanlu; Huang, Yineng; Long, Weiyu; Zhou, Jian; Yao, Xue; Jiang, Qing; Lu, Haiming
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 28(2022)
• Page Start: 17329
• Page End: 17336
• Publication Date: 2022-07-12
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp01510b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The CuCl3 monolayer exhibits ferromagnetic (FM) ordering at the ground state and has a transition to the antiferromagnetic (AFM) state when the strain is smaller than −6.8%. The Curie temperature (Tc) varies monotonously with the biaxial strain. Abstract : Recently, theoretical search has found that a two-dimensional CuCl3 monolayer is a ferromagnetic semiconductor. Here, we apply density functional theory to study its geometrical structure, magnetic and electronic properties under the influence of a biaxial strain ε . It is found that the CuCl3 monolayer exhibits ferromagnetic ordering at the ground state with ε = 0 and its Curie temperature increases monotonously with respect to the biaxial strain, which can be increased to about 100 K at 10% tensile strain. When a compressive strain of about 6.8% is applied, a transition from the ferromagnetic to the antiferromagnetic state occurs. In addition to the transition of the magnetic ground state, the electronic band gaps of spin-up and spin-down electrons undergo direct–indirect and indirect–direct–indirect transitions at the tensile strains, respectively. The tunable magnetic and electronic properties investigated in this work are helpful in understanding the magnetism in the CuCl3 monolayer, which is useful for the design of spintronic devices based on ferromagnetic semiconductors.