Predicting the structural and electronic properties of two-dimensional single layer boron nitride sheets

• Published in: Chemical physics letters Vol. 694; pp. 102 - 106
• Main Authors: Li, Xiao-Dong, Cheng, Xin-Lu
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 16.02.2018
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2018.01.043

[Display omitted] •Three two-dimensional boron nitride sheets with sp2 and sp hybridization are predicted.•The BN bonds in these sheets are covalent in nature but with ionic characteristics.•The band gaps of these sheets can be tunable by changing the length of sp-bonded BN linkages. Three two-dimensional (2D) single layer boron nitride sheets have been predicted based on the first-principles calculations. These 2D boron nitride sheets are comprised of equivalent boron atoms and nitride atoms with sp2 and sp bond hybridization. The geometry optimization reflects that they all possess stable planar crystal structures with the space group P6¯2m (D3h3) symmetry. The charge density distribution manifests that the B–N bonds in these boron nitride sheets are covalent in nature but with ionic characteristics. The tunable band gaps indicate their potential applications in nanoscale electronic and optoelectronic devices by changing the length of sp-bonded BN linkages.