Volume 9, May 2018, Pages 27-32

Porous hexagonal boron oxide monolayer with robust wide band gap: A computational study

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The lack of stable semiconducting 2D materials with wide band gaps seriously hinder the applications of 2D materials in UV light range.

This newly predicted ph-BO monolayer possesses pure planar and porous geometries, has excellent thermodynamic, dynamic and thermal stabilities, implying its high experimental feasibility.

Amazingly, ph-BO is wide band gap semiconductor and has high absorption efficiencies at deep-UV light range, which endow them great promise in high-power electronics, deep-UV light emitter and blue-violet laser diodes applications.


By means of density functional theory (DFT) computations, we designed porous hexagonal boron oxide (ph-BO) monolayer, which is purely planar, and has uniform pores in diameter of 6.27 Å. Its high binding energy, absence of imaginary phonon dispersions, and outstanding thermal stability suggest that it is possible to synthesize ph-BO monolayer experimentally. Interestingly, ph-BO is an indirect semiconductor with a rather wide band gap (5.23 eV) comparable to hexagonal boron nitride, and its band gap is rather robust against external strains. ph-BO is promising for many applications because of its exceptional electronic and optical properties, especially in the deep-UV range.

Conflicts of interest: The authors declare no conflicts of interest.


ORCID: Zhongfang Chen: 0000-0002-1445-9184

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