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Multiferroicity of Non-Janus MXY (X = Se/S, Y = Te/Se) Monolayers with Giant In-Plane Ferroelectricity
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-03-25 , DOI: 10.1021/acs.jpcc.1c00949 Hafiz Ghulam Abbas 1 , Tekalign Terfa Debela 2 , Jae Ryang Hahn 1, 3 , Hong Seok Kang 4
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-03-25 , DOI: 10.1021/acs.jpcc.1c00949 Hafiz Ghulam Abbas 1 , Tekalign Terfa Debela 2 , Jae Ryang Hahn 1, 3 , Hong Seok Kang 4
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Using first-principles calculation, we show that two non-Janus configurations, i.e., Se2Te1 and Se2Te2, of MSeTe (M = Mo or W) monolayers (MLs) are not only considerably more stable than Janus configuration but also dynamically and thermally stable at room temperature. Our Berry phase calculation shows that there is giant in-plane spontaneous electric polarization in the non-Janus MSeTe MLs as well as in the MSSe MLs, which is at least comparable to those predicted for the MLs of group-IV monochalcogenides and not present in the corresponding Janus MLs. Electronic band structure calculation indicates that both non-Janus configurations also exhibit giant spin splitting (160–480 meV) at the valence band maximum (VBM) due to the giant in-plane polarization, rendering them useful for miniaturized p-type spintronics based on two-dimensional (2D) materials. All of them exhibit direct gaps for the minority spin, which is in a strong contrast to the case of the corresponding Janus configuration. Calculation of the interconversion barrier shows that they are multiferroic with simultaneous ferroelectricity and ferroelasticity, which is enhanced under tensile strain. The multiferroic property can be used in the manipulation of carrier spin and band gap in spintronics and optospintronics.
中文翻译：
具有巨大面内铁电的非Janus MXY（X = Se / S，Y = Te / Se）单层的多铁性
使用第一性原理计算，我们显示了两个非Janus配置，即Se 2 Te 1和Se 2 Te 2MSeTe（M = Mo或W）单层膜（MLs）不仅比Janus结构稳定得多，而且在室温下也具有动态和热稳定性。我们的Berry相计算表明，在非Janus MSeTe MLs和MSSe MLs中，存在着巨大的平面内自发极化，这至少与针对IV组单硫属元素化物的MLs预测的相当，并且在相应的Janus ML。电子能带结构计算表明，由于巨大的面内极化，两种非Janus构型在价带最大值（VBM）上也都表现出巨大的自旋分裂（160–480 meV），使其对于基于二维（2D）材料。所有这些都显示出少数族裔自旋的直接差距，这与相应的Janus配置形成鲜明对比。相互转换势垒的计算表明，它们是多铁性的，同时具有铁电性和铁弹性，这在拉伸应变下会增强。多铁性可用于操纵自旋电子学和光自旋电子学中的载流子自旋和带隙。
更新日期：2021-04-08
中文翻译：
具有巨大面内铁电的非Janus MXY（X = Se / S，Y = Te / Se）单层的多铁性
使用第一性原理计算，我们显示了两个非Janus配置，即Se 2 Te 1和Se 2 Te 2MSeTe（M = Mo或W）单层膜（MLs）不仅比Janus结构稳定得多，而且在室温下也具有动态和热稳定性。我们的Berry相计算表明，在非Janus MSeTe MLs和MSSe MLs中，存在着巨大的平面内自发极化，这至少与针对IV组单硫属元素化物的MLs预测的相当，并且在相应的Janus ML。电子能带结构计算表明，由于巨大的面内极化，两种非Janus构型在价带最大值（VBM）上也都表现出巨大的自旋分裂（160–480 meV），使其对于基于二维（2D）材料。所有这些都显示出少数族裔自旋的直接差距，这与相应的Janus配置形成鲜明对比。相互转换势垒的计算表明，它们是多铁性的，同时具有铁电性和铁弹性，这在拉伸应变下会增强。多铁性可用于操纵自旋电子学和光自旋电子学中的载流子自旋和带隙。
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