Effect of Functionalization with Potassium Atoms on the Electronic Properties of a 3D Glass-like Nanomaterial Reinforced with Carbon Nanotubes: In Silico Study

Author:

Petrunin Alexander A.ORCID,Slepchenkov Michael M.ORCID,Glukhova Olga E.ORCID

Abstract

In this paper, using the self-consistent charge density-functional tight-binding (SCC DFTB) method, we perform an in silico study of the effect of functionalization by potassium atoms on the electronic properties of a new configuration of the glass-like carbon (GLC) reinforced with (4,4) and (6,5) single-walled carbon nanotubes (SWCNTs). The method of classical molecular dynamics was used to obtain energetically stable GLC configurations with different mass fractions of potassium. It is found that with an increase in the mass fraction of SWCNTs, the elasticity of GLC increases. It is shown that when the GLC structure reinforced with SWCNTs is filled with potassium, the number of available electronic states at the Fermi level increases compared to GLC without nanotubes, which significantly improves the emission and electrophysical characteristics of the carbon nanomaterial. For most structures, at a potassium/carbon mass ratio of 1:100 (0.01), an increase in the Fermi energy is observed, and, hence, a decrease in the work function. The maximum decrease in the work function by ~0.3 eV was achieved at a mass ratio of potassium/carbon of 1:4.5 (0.23) for GLC reinforced with (6,5) SWCNTs. It is revealed that, at a mass ratio of potassium/carbon of 1:28.5 (0.035), the quantum capacitance of GLC reinforced with (4,4) and (6,5) SWCNTs increases by ~9.4% (1752.63 F/g) and 24.1% (2092.04 F/g), respectively, as compared to GLC without nanotubes (1587.93 F/g). Based on the results obtained, the prospects for the application of the proposed GLC configuration in emission electronics devices are predicted.

Funder

Council on grants of the President of the Russian Federation

Ministry of Science and Higher Education of Russian Federation

Publisher

MDPI AG

Subject

Engineering (miscellaneous),Ceramics and Composites

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3