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Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds

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Abstract

B2CN was one of the synthesized light element compounds, which was expected to be superhard material with a metallic character due to its electron deficienct nature. However, in this work, we discovered two novel semiconducting superhard B2CN phases using particle swarm intelligence technique and first-principles calculations, which were reported to have three-dimensional and four coordinated covalent diamond-like structures. These two new phases were calculated to be dynamically stable at zero and high pressures, and can be deduced from the previously reported Pmma phase by pressure-induced structural phase transitions. More importantly, unlike the previously proposed metallic B2CN structures, these two new phases combine superhard (the calculated Vickers hardness reached ∼55 GPa) and semiconducting character. The semiconducting behavior of the newly predicted B2CN phases breaks the traditional view of the metallic character of the electron deficient diamond-like B–C–N ternary compounds. By a detail analyzation of the electron localization functions of these two new phases, three-center bonds were reported between some B, C and B atoms, which were suggested to be the primary mechanism that helps the compound overcome its electron-deficient nature and finally exhibit a semiconducting behavior.

Graphical abstract: Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds

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Article information


Submitted
06 Nov 2020
Accepted
06 Jan 2021
First published
06 Jan 2021

Phys. Chem. Chem. Phys., 2021, Advance Article
Article type
Paper

Electron deficiency but semiconductive diamond-like B2CN originated from three-center bonds

X. Zhang, G. Yu, H. Chen, Y. Zhao, T. Cheng and Q. Li, Phys. Chem. Chem. Phys., 2021, Advance Article , DOI: 10.1039/D0CP05793B

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