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Unexpected electronic structure of the alloyed and doped arsenene sheets: First-Principles calculations

机译:合金和掺杂砷片的意外电子结构:第一性原理计算

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摘要

We study the equilibrium geometry and electronic structure of alloyed and doped arsenene sheets based on the density functional theory calculations. AsN, AsP and SbAs alloys possess indirect band gap and BiAs is direct band gap. Although AsP, SbAs and BiAs alloyed arsenene sheets maintain the semiconducting character of pure arsenene, they have indirect-direct and semiconducting-metallic transitions by applying biaxial strain. We find that B- and N-doped arsenene render p-type semiconducting character, while C- and O-doped arsenene are metallic character. Especially, the C-doped arsenene is spin-polarization asymmetric and can be tuned into the bipolar spin-gapless semiconductor by the external electric field. Moreover, the doping concentration can effectively affect the magnetism of the C-doped system. Finally, we briefly study the chemical molecule adsorbed arsenene. Our results may be valuable for alloyed and doped arsenene sheets applications in mechanical sensors and spintronic devices in the future.
机译:我们基于密度泛函理论计算研究了合金化和掺杂砷薄板的平衡几何结构和电子结构。 AsN,AsP和SbAs合金具有间接带隙,BiAs是直接带隙。尽管AsP,SbAs和BiAs合金化的砷片保持了纯砷的半导体特性,但它们通过施加双轴应变而具有间接-直接和半导体-金属过渡。我们发现,B和N掺杂的砷呈现p型半导体特性,而C和O掺杂的砷是金属特性。特别地,C掺杂的砷是自旋极化不对称的,并且可以通过外部电场被调谐到双极无自旋间隙半导体中。而且,掺杂浓度可以有效地影响C掺杂系统的磁性。最后,我们简要地研究了吸附砷的化学分子。我们的结果对于将来在机械传感器和自旋电子器件中的合金化和掺杂砷片的应用可能是有价值的。

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