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Dehydrogenation: a simple route to modulate magnetism and spatial charge distribution of germanane

机译:脱氢:调节锗烷的磁性和空间电荷分布的简单途径

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Two-dimensional (2D) materials recently emerged as a new type of nanostructures exhibited large potential for application in nanoscale devices. Nevertheless, many proposed applications require efficient modulation of magnetism and spatial charge distribution within these 2D nanostructures. Here we, via density functional theory (DFT), demonstrated that both magnetism and spatial charge distribution of recently experimentally realized germanane can be effectively modulated via a simple dehydrogenating process. Both single-sided and double-sided H vacancy clusters due to the unpairing of Ge-4p electrons can make germanane obtain magnetism with designated magnitudes. Charges of valence band maximum (VBM) and conduction band minimum (CBM) in germanane that contains single-sided H vacancy clusters can be effectively separated, and charges of VBM and CBM in germanane that contains double-sided H vacancy clusters can be effectively assembled. Thus, our results provide a new perspective on precisely modulating magnetism and spatial charge distribution of germanane, which are fundamentally important for application of germanane in quantum information and optoelectronic fields.
机译:二维(2D)材料最近作为一种新型的纳米结构出现,展现出了在纳米级设备中应用的巨大潜力。然而,许多提出的应用需要在这些2D纳米结构内有效地调节磁性和空间电荷分布。在这里,我们通过密度泛函理论(DFT)证明,最近通过实验实现的锗烷的磁性和空间电荷分布都可以通过简单的脱氢过程进行有效调节。 Ge-4p电子不成对导致的单面和双面H空位簇都可使锗烷获得指定大小的磁性。可以有效分离包含单面H空位簇的锗烷中的价带最大值(VBM)和导带最小(CBM)电荷,并且可以有效地组装包含双面H空位簇的锗烷中的VBM和CBM电荷。因此,我们的结果为精确调节锗烷的磁性和空间电荷分布提供了新的视角,这对于锗烷在量子信息和光电子领域的应用至关重要。

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