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Issue 46, 2019
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Graphether: a two-dimensional oxocarbon as a direct wide-band-gap semiconductor with high mechanical and electrical performances

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Abstract

Although many graphene derivatives have sizable band gaps, their electrical or mechanical properties are significantly degraded due to the low degree of π-conjugation. Besides the π–π conjugation, there exist hyperconjugative interactions arising from the delocalization of σ electrons. Inspired by the structural characteristics of a hyperconjugated molecule, dimethyl ether, we design a two-dimensional oxocarbon (named graphether) by the assembly of dimethyl ether molecules. Our first-principles calculations reveal the following findings: (1) monolayer graphether possesses excellent dynamic and thermal stabilities as demonstrated by its favourable cohesive energy, the absence of soft phonon modes, and high melting point. (2) It has a direct wide-band-gap energy of 2.39 eV, indicating its potential applications in ultraviolet optoelectronic devices. Interestingly, the direct band gap feature is rather robust against the external strains (−10% to 10%) and stacking configurations. (3) Due to the hyperconjugative effect, graphether has the high intrinsic electron mobility. More importantly, its in-plane stiffness (459.8 N m−1) is even larger than that of graphene. (4) The Pt(100) surface exhibits high catalytic activity for the dehydrogenation of dimethyl ether. The electrostatic repulsion serves as a driving force for the rotation and coalescence of two dehydrogenated precursors, which is favourable for the bottom-up growth of graphether. (5) Replacement of the C–C bond with an isoelectronic B–N bond can generate a stable Pmn21-BNO monolayer. Compared with monolayer hexagonal boron nitride, Pmn21-BNO has a moderate direct band gap energy (3.32 eV) and better mechanical property along the armchair direction.

Graphical abstract: Graphether: a two-dimensional oxocarbon as a direct wide-band-gap semiconductor with high mechanical and electrical performances

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Supplementary files

Article information


Submitted
19 Sep 2019
Accepted
28 Oct 2019
First published
29 Oct 2019

Nanoscale, 2019,11, 22482-22492
Article type
Paper

Graphether: a two-dimensional oxocarbon as a direct wide-band-gap semiconductor with high mechanical and electrical performances

G. Zhu, X. Ye and C. Liu, Nanoscale, 2019, 11, 22482
DOI: 10.1039/C9NR08071F

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