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Magnetic and Microwave-absorption Properties of Graphite-coated (Fe, Ni) Nanocapsules

ISSN号：1005-0302
期刊名称：Journal of Materials Science and Technology
时间：0
页码：607-614
分类：O641.121[理学—物理化学;理学—化学] TQ136.12[化学工程—无机化工]
作者机构：[1]Shenyang Nationa/Laboratory for Materia/s Science, Institute of Meta/Research, Chinese Academy of Sciences, Shenyang 110016, China
相关基金：Project supported by the National Natural Science Foundation of China （Grant Nos. 11004201 and 50831006） and the National Basic Research Program of China （Grant No. 2012CB933103）. Yang Teng acknowledges the IMR SYNL-Young Merit Scholars and T.S. Ke Research Grant for support.
相关项目：新型过渡金属间化合物的磁输运特性、机理和结构嬗变

关键词：二硫化钼, 稳定性, 堆叠, 从头算, 电子应用, 层间应力, 能量计算, MOS2, MoS2, stacking order, climbing-image nudge-elastic band, isobaric sliding

中文摘要：

The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and(especially) the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band(CI-NEB) method. Among five typical stacking orders, which can be categorized into two kinds(I: AA, AB and II: AA, AB, A B), we found that stacking orders with Mo and S superposing from both layers, such as AA and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/(uc·GPa) from AA to AB, compared to0.1 eV/(uc·GPa) from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.

英文摘要：

The study of the stacking stability of bilayer MoS2 is essential since a bilayer has exhibited advantages over single layer MoS2 in many aspects for nanoelectronic applications. We explored the relative stability, optimal sliding path between different stacking orders of bilayer MoS2, and （especially） the effect of inter-layer stress, by combining first-principles density functional total energy calculations and the climbing-image nudge-elastic-band （CI-NEB） method. Among five typical stacking orders, which can be categorized into two kinds （I： AA＇, AB and II： AA＇, AB＇, A＇B）, we found that stacking orders with Mo and S superposing from both layers, such as AA＇ and AB, is more stable than the others. With smaller computational efforts than potential energy profile searching, we can study the effect of inter-layer stress on the stacking stability. Under isobaric condition, the sliding barrier increases by a few eV/（uc.GPa） from AA＇ to ABt, compared to 0.1 eV/（uc.GPa） from AB to [AB]. Moreover, we found that interlayer compressive stress can help enhance the transport properties of AA＇. This study can help understand why inter-layer stress by dielectric gating materials can be an effective means to improving MoS2 on nanoelectronic applications.