Mn2P2S3Se3: a two-dimensional Janus room-temperature antiferromagnetic semiconductor with a large out-of-plane piezoelectricity

Structural symmetry breaking in two-dimensional materials plays a vital role in determining their electronic, valleytronic, and magnetic properties. Motivated by the recently synthesized 2D antiferromagnetic semiconductor MnPS3 and Janus system MoSSe, by first-principles calculations we here propose...

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Published inJournal of materials chemistry. C, Materials for optical and electronic devices Vol. 11; no. 7; pp. 2703 - 2711
Main Authors Jiang, Peng, Zheng, Xiaohong, Kang, Lili, Tao, Xixi, Hong-Mei, Huang, Dong, Xiaochen, Yan-Ling, Li
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 16.02.2023
Subjects
Anisotropy
Antiferromagnetism
Asymmetry
Broken symmetry
Compressive properties
First principles
Magnetic properties
Magnetic transitions
Monolayers
Neel temperature
Piezoelectricity
Room temperature
Transition temperature
Two dimensional materials
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Summary:Structural symmetry breaking in two-dimensional materials plays a vital role in determining their electronic, valleytronic, and magnetic properties. Motivated by the recently synthesized 2D antiferromagnetic semiconductor MnPS3 and Janus system MoSSe, by first-principles calculations we here propose a new stable antiferromagnetic Mn2P2S3Se3 Janus monolayer semiconductor with a direct band gap of about 1.75 eV. It is found that 2D Mn2P2S3Se3 shows a high Néel temperature of up to 315 K and a sizable magnetocrystalline anisotropy with easy in-plane magnetization. Interestingly, spontaneous valley polarization is observed because of the coexistent broken space- and time-inversion symmetries. Meanwhile, Mn2P2S3Se3 exhibits a large out-of-plane piezoelectricity due to the mirror asymmetry. Moreover, the magnetic transition temperature can be significantly increased under biaxial in-plane compressive strain due to the enhanced magnetic exchange interaction. However, applying the strain does not affect the magnetic order and easy in-plane magnetocrystalline anisotropy of the predicted system. These results demonstrate that the 2D Janus Mn2P2S3Se3 monolayer is a very promising candidate for designing intriguing antiferromagnet-based valleytronic devices.
ISSN:2050-7526
2050-7534
DOI:10.1039/d2tc04799c