Predicting two-dimensional semiconducting boron carbides

Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications. Motivated by the structural similarity between graphene and recently synthesized borophene, we propose a new family of semiconducting boron...

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Bibliographic Details
Published inNanoscale Vol. 11; no. 23; pp. 11099 - 11106
Main Authors Tian, Xinxin, Xuan, Xiaoyu, Yu, Meng, Mu, Yuewen, Lu, Hai-Gang, Zhang, Zhuhua, Li, Si-Dian
Format Journal Article
LanguageEnglish
Published England Royal Society of Chemistry (RSC) 21.06.2019
Royal Society of Chemistry
Subjects
Bonding strength
Boron
Boron carbide
Boron compounds
Borophene
Carbon
Catalysis
Chemical bonds
Covalent bonds
Energy gap
Energy of formation
First principles
Free energy
Graphene
Heat of formation
Hexagons
Integers
Isomers
Light elements
Monolayers
Nanotubes
Optoelectronics
Pyramids
Synthesis
Two dimensional materials
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Summary:Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications. Motivated by the structural similarity between graphene and recently synthesized borophene, we propose a new family of semiconducting boron carbide monolayers composed of B 4 C 3 pyramids and carbon hexagons, denoted as (B 4 C 3 ) m (C 6 ) n ( m , n are integers) by means of the global minimum search method augmented with first-principles calculations. These monolayers are isoelectronic to graphene yet exhibit increased bandgaps with decreasing n / m , due to the enhanced localization of boron multicenter bonding states as a consequence of the electronic transfer from boron to carbon. In particular, the B 4 C 3 monolayer is even more stable than the previously synthesized BC 3 monolayer and has a direct bandgap of 2.73 eV, with the promise for applications in optical catalysis and optoelectronics. These results are likely to inform the on-going effort on the design of semiconducting 2D materials based on other light elements. Carbon and boron can mix to form numerous two-dimensional (2D) compounds with strong covalent bonds, yet very few possess a bandgap for functional applications.
Bibliography:C
monolayer; optimized low-lying isomers of B
sheet; formation energies of B
monolayers; optimized geometries and band structures of the (B
(
monolayer at 1000 K. (AVI). The .cif files of low-lying 2D B
Electronic supplementary information (ESI) available: Other structural details of the B
)
10.1039/c9nr02681a
nanotubes are collected. The animations of the MD simulations of the B
m
n
sheets and 1D nanotubes (.zip). See DOI
/
monolayer; π bonding patterns of α-sheet and BC
3
4
6
1-7) family; phonon dispersion frequencies of the (B
monolayers and the (B
1-7) family; the diameters, average formation energies and bandgaps of B
monolayers; typical nanotubes rolled from the B
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ISSN:2040-3364
2040-3372
2040-3372
DOI:10.1039/c9nr02681a