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首页> 美国卫生研究院文献>Materials >First-Principles Investigation of Phase Stability Electronic Structure and Optical Properties of MgZnO Monolayer
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First-Principles Investigation of Phase Stability Electronic Structure and Optical Properties of MgZnO Monolayer

机译：MgZnO单层的相稳定性电子结构和光学性质的第一性原理研究

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摘要

MgZnO bulk has attracted much attention as candidates for application in optoelectronic devices in the blue and ultraviolet region. However, there has been no reported study regarding two-dimensional MgZnO monolayer in spite of its unique properties due to quantum confinement effect. Here, using density functional theory calculations, we investigated the phase stability, electronic structure and optical properties of MgxZn1−xO monolayer with Mg concentration x range from 0 to 1. Our calculations show that MgZnO monolayer remains the graphene-like structure with various Mg concentrations. The phase segregation occurring in bulk systems has not been observed in the monolayer due to size effect, which is advantageous for application. Moreover, MgZnO monolayer exhibits interesting tuning of electronic structure and optical properties with Mg concentration. The band gap increases with increasing Mg concentration. More interestingly, a direct to indirect band gap transition is observed for MgZnO monolayer when Mg concentration is higher than 75 at %. We also predict that Mg doping leads to a blue shift of the optical absorption peaks. Our results may provide guidance for designing the growth process and potential application of MgZnO monolayer.
机译：MgZnO块体作为在蓝色和紫外线区域的光电器件中应用的候选者已引起了广泛的关注。然而，由于量子限制效应，尽管二维MgZnO单层具有独特的性质，但尚无报道。在这里，使用密度泛函理论计算，我们研究了Mg浓度x范围从0到1的MgxZn1-xO单层的相稳定性，电子结构和光学性质。我们的计算表明，MgZnO单层仍然是各种Mg浓度的类石墨烯结构。 。由于尺寸效应，在单层中未观察到在本体系统中发生的相分离，这对于应用是有利的。而且，MgZnO单层在Mg浓度下表现出有趣的电子结构和光学性能调节。带隙随着Mg浓度的增加而增加。更有趣的是，当Mg浓度高于75 at％时，观察到MgZnO单层从直接到间接的带隙跃迁。我们还预测，Mg掺杂会导致光吸收峰发生蓝移。我们的结果可能为设计MgZnO单层的生长过程和潜在应用提供指导。

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