Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters
5 years ago

Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering

Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering
Zhenyu Li, Ruiqi Zhang, Jinlong Yang
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01721

DOI: 10.1021/acs.jpclett.7b01721

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