The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride

IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Carbon Trends Pub Date : 2024-10-10 DOI:10.1016/j.cartre.2024.100413
{"title":"The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride","authors":"","doi":"10.1016/j.cartre.2024.100413","DOIUrl":null,"url":null,"abstract":"<div><div>The influence of carbon content on the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride (h-BNC) are calculated by first-principles calculations. The formation energy results indicate that the configurations with cluster of boron(B) and nitrogen(N) atoms are more stable than that with separate. By calculating the band structures of seven doping models, we found that the band gap reduces with the ascendance of carbon atom concentration. With the increase of the carbon atom content, the optical absorption peak shifts to longer wavelength range. Combined with the band structure results, the red-shift is due to the reduction of the bandgap with the increase of the carbon atom content. The density of states, charge densities and Mulliken populations suggest that the collapse of the band gap is attributed to the charge transfer between atoms in the seven doping models of the h-BNC system. This work is valuable for the band structure engineering of h-BNC.</div></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Carbon Trends","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2667056924000944","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

The influence of carbon content on the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride (h-BNC) are calculated by first-principles calculations. The formation energy results indicate that the configurations with cluster of boron(B) and nitrogen(N) atoms are more stable than that with separate. By calculating the band structures of seven doping models, we found that the band gap reduces with the ascendance of carbon atom concentration. With the increase of the carbon atom content, the optical absorption peak shifts to longer wavelength range. Combined with the band structure results, the red-shift is due to the reduction of the bandgap with the increase of the carbon atom content. The density of states, charge densities and Mulliken populations suggest that the collapse of the band gap is attributed to the charge transfer between atoms in the seven doping models of the h-BNC system. This work is valuable for the band structure engineering of h-BNC.
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
碳含量对 ABC 叠层三层杂化石墨烯和六方氮化硼带隙的影响
通过第一性原理计算了碳含量对 ABC 叠层三层杂化石墨烯和六方氮化硼(h-BNC)带隙的影响。形成能结果表明,硼原子(B)和氮原子(N)组成的构型比单独组成的构型更稳定。通过计算七种掺杂模型的能带结构,我们发现能带间隙随着碳原子浓度的增加而减小。随着碳原子含量的增加,光吸收峰向更长的波长范围移动。结合带状结构结果,红移是由于带隙随着碳原子含量的增加而减小。状态密度、电荷密度和 Mulliken 种群表明,带隙的塌缩归因于 h-BNC 系统七个掺杂模型中原子间的电荷转移。这项工作对 h-BNC 的带状结构工程很有价值。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Carbon Trends
Carbon Trends Materials Science-Materials Science (miscellaneous)
CiteScore
4.60
自引率
0.00%
发文量
88
审稿时长
77 days
期刊最新文献
Natural Kapok fiber-derived two-dimensional carbonized sheets as sustainable electrode material Localized surface plasmon resonance induced nonlinear absorption and optical limiting activity of gold decorated graphene/MoS2 hybrid Enhanced storage performance of a low-cost hard carbon derived from biomass Nanoscale friction and wear of graphite surface in ambient and underwater conditions Structural, electronic and dielectric properties of carbon nanotubes interacting with Co nanoclusters
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1