Janus型二维磁电材料CrXX’(X/X’=S,Se,Te)第一性原理研究

摘要/Abstract

摘要： 自石墨烯被发现以来,各种具有新奇特性的二维材料受到了越来越多的关注。Janus型二维材料具有不对称的表面特性,这种特殊的结构往往具有独特的电学、磁学与光学性质,使其成为近年来材料科学领域研究的热点。本文搭建了Janus型结构CrXX’(X/X’=S,Se,Te)(CrSSe, CrSTe, CrSeTe),研究了体系的电学、磁学、光学性质,并探究了双轴应变对其电学、磁学、光学性质的影响。结果表明,CrSSe、CrSTe与CrSeTe均呈现金属性,都是电子的优良导体,三种体系的电子结构对外加应变具有很好的鲁棒性。CrXX’(X/X’=S,Se,Te)具有本征铁磁性,并且通过施加双轴应变可对其磁矩进行调控。此外,三种体系均具有较高的居里温度,特别是CrSTe的居里温度可达310 K。CrXX’(X/X’=S,Se,Te)还具有优异的可见光与紫外光吸收性能,应变可对其光吸收系数进行调控,并且压应变与拉应变可分别使其吸收谱线向短波与长波方向移动。本文的工作为进一步研究二维Janus单层CrXX’(X/X’=S,Se,Te)在新型室温自旋电子器件领域的应用提供了理论支持。

关键词: Janus型二维材料, 第一性原理, 密度泛函理论, 磁电材料, 电子结构, 磁学性质, 光吸收系数

Abstract: 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.

Key words: Janus two-dimensional material, first-principle, density functional theory, magnetoelectric material, electronic structure, magnetic property, light absorption coefficient

中图分类号:

TB34
O469

薛雅文, 彭凌霄, 舒阳, 李峰. Janus型二维磁电材料CrXX’(X/X’=S,Se,Te)第一性原理研究[J]. 人工晶体学报, 2022, 51(11): 1884-1894.

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): 1884-1894.

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