Journal of Synthetic Crystals, Volume. 51, Issue 11, 1884(2022)

First-Principle Study on Janus Two-Dimensional Magnetoelectric Material CrXX’(X/X’=S, Se, Te)

XUE Yawen*, PENG Lingxiao, SHU Yang, and LI Feng
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    Since the discovery of graphene, various two-dimensional materials with novel properties have attracted more and more attention. Janus two-dimensional materials have asymmetric surface properties. These special structures often have peculiar electrical, magnetic and optical properties, which have become a research hotspot in the field of material science in recent years. In this paper, the structures of Janus two-dimensional materials CrXX’(X/X’=S, Se, Te)(CrSSe, CrSTe, CrSeTe) were built, their electronic, magnetic, optical properties were studied, and the effect of biaxial strain on above properties was studied. In terms of electronic structure, the results show that CrSSe, CrSTe and CrSeTe are metallic and excellent conductors of electrons. Biaxial strain does not change their metallicity, which means their electronic structure has good robustness. In terms of magnetic properties, due to the contribution of unpaired electrons in the 3d orbital of Cr atom, CrXX’(X/X’=S, Se, Te) have long range magnetic ordering. By applying tensile strain, their magnetic moments increase, and by applying compressive strain, their magnetic moments decrease. In addition, CrXX’(X/X’=S, Se, Te) have higher Curie temperature. The Curie temperature of CrSSe is 165 K, that of CrSeTe is 195 K, and that of CrSTe is 310 K, which is above the room temperature. For optical properties, the results show that CrXX’(X/X’=S, Se, Te) have excellent absorption capacity of visible and ultraviolet light, which is about 50% higher than that of typical light absorption material graphene. Their light absorption coefficients can be adjusted by applying strain, compressive strain and tensile strain can move the absorption spectrum to short wave and long wave respectively. In conclusion, this work provides theoretical guidance for the further study of the application of two-dimensional monolayer CrXX’(X/X’=S, Se, Te) in the field of new room temperature spintronic devices.

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    XUE Yawen, PENG Lingxiao, SHU Yang, LI Feng. First-Principle Study on Janus Two-Dimensional Magnetoelectric Material CrXX’(X/X’=S, Se, Te)[J]. Journal of Synthetic Crystals, 2022, 51(11): 1884

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    Paper Information

    Category:

    Received: May. 21, 2022

    Accepted: --

    Published Online: Jan. 3, 2023

    The Author Email: Yawen XUE (xueyawennjupt@126.com)

    DOI:

    CSTR:32186.14.

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