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首页> 外文期刊>Physica, B. Condensed Matter >First-principles study of the perfect and vacancy defect AlN nanoribbon
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First-principles study of the perfect and vacancy defect AlN nanoribbon

机译：完美和空位缺陷AlN纳米带的第一性原理研究

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摘要

Under the generalized gradient approximation (GGA), the electronic and magnetic properties of the perfect and vacancy defect AlN nanoribbon with both zigzag edge (ZAlNNR) and armchair edge (AAlNNR) are studied using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. Both ZAlNNR and AAlNNR are semiconducting and nonmagnetic, and the indirect band gap of ZAlNNR and the direct band gap of AAlNNR decrease monotonically with increase in ribbon width. A single non-edge Al vacancy makes either ZAlNNR or AAlNNR a semi-metal and thus yields complete (100%) spin polarization as well as a significant magnetic moment. Hence a single non-edge Al vacancy defect AlNNR can be used to construct efficient spin-polarized transport devices. But a single non-edge N vacancy induces a small magnetic moment in AAlNNR only. The AlNNR with a single edge N or Al vacancy is still semiconducting and nonmagnetic, leading to additional states only within the gap region and thus reducing the band gap width, except for a single edge Al vacancy in AAlNNR.
机译：在广义梯度近似（GGA）下，使用第一原理投影仪-增强波（PAW）势研究了具有锯齿形边缘（ZAlNNR）和扶手椅边缘（AAlNNR）的完美和空位缺陷AlN纳米带的电子和磁性质在密度函数理论（DFT）框架内。 ZAlNNR和AAlNNR均为半导体且无磁性，并且ZAlNNR的间接带隙和AAlNNR的直接带隙随带宽度的增加而单调减小。单一的非边缘Al空位使ZAlNNR或AAlNNR成为半金属，因此产生完整的（100％）自旋极化以及显着的磁矩。因此，单个非边缘Al空位缺陷AlNNR可用于构建有效的自旋极化传输装置。但是，单个非边缘N空位仅在AAlNNR中引起较小的磁矩。具有单边缘N或Al空位的AlNNR仍是半导体且无磁性，仅在间隙区域内导致附加状态，因此减小了带隙宽度，除了AAlNNR中的单边缘Al空位。

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