Field emission properties of edge-functionalized graphene
Field emission properties of edge-functionalized graphene
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DOI：
10.1016/j.carbon.2018.10.019
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发表时间：
2019-02-01
期刊：
影响因子：
10.9
通讯作者：
Okada, Susumu
中科院分区：
文献类型：
--
作者：
Gao, Yanlin;Okada, Susumu
利用密度泛函理论对外加电场作用下边缘功能化石墨烯的静电势性质进行了全面的研究。边缘的形状和附着的官能团导致它们在边缘外的静电势有很大变化。我们的计算表明，由H、OH和COOH功能化的石墨烯边缘由于偶极子引起的势垒比官能化前降低了，从而在较大的电场范围内产生了相对较大的发射电流，而O端基通过增加势垒基本上抑制了电流。此外，由于NH基团构象产生的边缘原子位置周围的静电环境不同，NH基团分别增加和减少了锯齿形和扶手椅边的场发射电流。(C)2018爱思唯尔有限公司。保留所有权利。
A comprehensive study on electrostatic potential properties of edge-functionalized graphene under an external electric field was performed by using the density functional theory. The shapes and attached functional groups of the edges cause substantial variation of their electrostatic potential outside the edges. Our calculations reveal that graphene edges functionalized by H, OH, and COOH cause relatively large emission current for a wide range of the electric field due to the decrease in the potential barriers caused by the dipoles compared to that before functionalization, while an O termination substantially suppresses the current by increasing the potential barrier. In addition, the NH group increases and decreases the field emission current from zigzag and armchair edges, respectively, because of the different electrostatic environment around the edge atomic sites arising from the NH group conformations. (C) 2018 Elsevier Ltd. All rights reserved.