Issue 16, 2016

Two-dimensional B–C–O alloys: a promising class of 2D materials for electronic devices

Abstract

Graphene, a superior 2D material with high carrier mobility, has limited application in electronic devices due to zero band gap. In this regard, boron and nitrogen atoms have been integrated into the graphene lattice to fabricate 2D semiconducting heterostructures. It is an intriguing question whether oxygen can, as a replacement of nitrogen, enter the sp2 honeycomb lattice and form stable B–C–O monolayer structures. Here we explore the atomic structures, energetic and thermodynamic stability, and electronic properties of various 2D B–C–O alloys using first-principles calculations. Our results show that oxygen can be stably incorporated into the graphene lattice by bonding with boron. The B and O species favor forming alternate patterns into the chain- or ring-like structures embedded in the pristine graphene regions. These B–C–O hybrid sheets can be either metals or semiconductors depending on the B : O ratio. The semiconducting (B2O)nCm and (B6O3)nCm phases exist under the B- and O-rich conditions, and possess a tunable band gap of 1.0–3.8 eV and high carrier mobility, retaining ∼1000 cm2 V−1 s−1 even for half coverage of B and O atoms. These B–C–O alloys form a new class of 2D materials that are promising candidates for high-speed electronic devices.

Graphical abstract: Two-dimensional B–C–O alloys: a promising class of 2D materials for electronic devices

Supplementary files

Article information

Article type
Paper
Submitted
11 12月 2015
Accepted
28 3月 2016
First published
30 3月 2016

Nanoscale, 2016,8, 8910-8918

Two-dimensional B–C–O alloys: a promising class of 2D materials for electronic devices

S. Zhou and J. Zhao, Nanoscale, 2016, 8, 8910 DOI: 10.1039/C5NR08810K

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