Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering,The Journal of Physical Chemistry Letters

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Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-08-30 00:00:00 , DOI: 10.1021/acs.jpclett.7b01721
Ruiqi Zhang ₁ , Zhenyu Li ₁ , Jinlong Yang ₁

Affiliation

Oxides of two-dimensional (2D) atomic crystals have been widely studied due to their unique properties. In most 2D oxides, oxygen acts as a functional group, which makes it difficult to control the degree of oxidation. Because borophene is an electron-deficient system, it is expected that oxygen will be intrinsically incorporated into the basal plane of borophene, forming stoichiometric 2D boron oxide (BO) structures. By using first-principles global optimization, we systematically explore structures and properties of 2D BO systems with well-defined degrees of oxidation. Stable B–O–B and OB₃ tetrahedron structure motifs are identified in these structures. Interesting properties, such as strong linear dichroism, Dirac node-line (DNL) semimetallicity, and negative differential resistance, have been predicted for these systems. Our results demonstrate that 2D BO represents a versatile platform for electronic structure engineering via tuning the stoichiometric degree of oxidation, which leads to various technological applications.

中文翻译：

二维化学计量硼氧化物作为电子结构工程的多功能平台

二维（2D）原子晶体的氧化物由于其独特的性能而得到了广泛的研究。在大多数2D氧化物中，氧充当官能团，这使得难以控制氧化程度。由于硼苯是一种电子不足的系统，因此可以预期，氧将被固有地掺入到硼苯的基面中，从而形成化学计量的2D氧化硼（BO）结构。通过使用第一原理的全局优化，我们系统地探索了具有明确定义的氧化度的2D BO系统的结构和性质。稳定的OB–OB和OB ₃在这些结构中确定了四面体结构基序。已经为这些系统预测了有趣的特性，例如强线性二向色性，狄拉克节点线（DNL）半金属性和负微分电阻。我们的结果表明，二维BO通过调节化学计量的氧化程度代表了一种用于电子结构工程的多功能平台，这导致了各种技术应用。

更新日期：2017-08-30

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