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首页> 外文期刊>Journal of Materials Chemistry, C. materials for optical and electronic devices >A first-principles study of a real energetically stable MoN2 nanosheet and its tunable electronic structure
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A first-principles study of a real energetically stable MoN2 nanosheet and its tunable electronic structure

机译：一项真正的能源稳定的Mon2纳米片及其可调谐电子结构研究

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摘要

Due to their extraordinary electronic and magnetic properties, transition-metal dinitrides (TMDNs) are the rising stars in two-dimensional (2D) layered materials. For MoN2 nanosheets, the structural stabilities of MoS2-type geometries are still controversial and all the known nanostructures are energetically unfavorable relative to the Mo bulk and N-2 molecules. In this work, we have computationally discovered a non-MoS2-type bilayer hexagonal structure (BHS) for the MoN2 nanosheets. It is found that such BHS-MoN2 is the lowest-energy structure of the MoN2 nanosheets, which possess robust dynamical, mechanical, and thermal stabilities. Moreover, it is more favorable than the elementary substances, which confirms that it is the real energetically stable structure. Different from the MoS2-type MoN2 nanosheets, the BHS-MoN2 one is an indirect-band-gap semiconductor, for which the tensile strains would effectively reduce the gap size and cause an indirect-to-quasi-direct band gap transition and a semiconductor-to-metal transition. Tunable ferromagnetism will be induced by hole doping in the BHS-MoN2 system, which is transformed into a robust half-metal against the strain. Our study demonstrates that the non-MoS2-type structure will emerge in the TMDN systems, which possess robust structural stabilities and peculiar electronic properties for potential nano-electronics and device applications.
机译：由于其非凡的电子和磁性，过渡金属二氮化物（TMDN）是二维（2D）层状材料的上升恒星。对于MON2纳米片，MOS2型几何形状的结构稳定性仍然是争议的，并且所有已知的纳米结构相对于MO块状和N-2分子具有能量不利。在这项工作中，我们已经计算地发现了Mon2纳米晶片的非MOS2型双层六边形结构（BHS）。发现这种BHS-MON2是MON2纳米晶片的最低能量结构，其具有稳健的动态，机械和热稳定性。此外，它比基本物质更有利，这证实它是真正的能量稳定的结构。与MOS2型MON2纳米片不同，BHS-MON2一个是间接带 - 间隙半导体，拉伸应变将有效地降低间隙尺寸并导致间接到准直的带隙过渡和半导体 - 金属过渡。通过在BHS-MON2系统中孔掺杂将引起可调谐的铁磁体，其转化为抗菌株的稳健半金属。我们的研究表明，非MOS2型结构将出现在TMDN系统中，该系统具有稳健的结构稳定性和用于潜在纳米电子和器件应用的特殊电子性能。

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