首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Xie Zi-Feng,Zhang Zhi-Hui,Li He,Zheng Dan,Duan Li. Modulation effect of monolayer h-BN on InSe and the electronic properties of this new structure [J]. J. At. Mol. Phys., 2019, 36: 505 (in Chinese) [谢子锋,张智慧,李赫,郑丹,段理. 六角氮化硼(h-BN)对单层硒化铟(InSe)的调制效应及这一新结构的电子性质 [J]. 原子与分子物理学报, 2019, 36: 505]
 
六角氮化硼(h-BN)对单层硒化铟(InSe)的调制效应及这一新结构的电子性质
Modulation effect of monolayer h-BN on InSe and the electronic properties of this new structure
摘要点击 97  全文点击 22  投稿时间:2018-07-03  修订日期:2018-09-06
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   InSe/h-BN异质结  第一性原理  能带结构  晶格调控
英文关键词   InSe/h-BN heterostructure  first principle  band structure  lattice regulation
基金项目   长安大学研究生科研创新实践项目(2018131)
作者单位E-mail
谢子锋 长安大学材料科学与工程学院 zifeng_xie@163.com 
张智慧 长安大学材料科学与工程学院 807172017@qq.com 
李赫 长安大学环境科学与工程学院 1412492377@qq.com 
郑丹 长安大学材料科学与工程学院 790131800@qq.com 
段理 长安大学材料科学与工程学院 1055359768@qq.com 
中文摘要
    采用基于密度泛函理论的第一性原理计算和分析了InSe/h-BN异质结的结构和电子性质.研究发现InSe/h-BN异质结具有间接带隙特点,并且价带顶和导带底的贡献均来自于InSe,差分电荷密度表明体系中没有明显的电荷交换. 通过计算体系能带结构,我们发现h-BN层对单层InSe有着明显的调控效应. 对比纯粹应变调控下单层的InSe的能带结构,发现h-BN对InSe能带结构的调控效应实际上是由InSe和h-BN之间的相互作用而诱导的晶格应变引起的. 同时,如果改变h-BN的结构,调控效应也会受到影响.我们的研究结果说明,单层InSe沉积或生长在不同h-BN片上可以获得不同的晶格应变,实现对单层InSe能带结构的有效调控.
英文摘要
    First-principles based on density functional theory (DFT) are used to calculate and analyze the structural and electronic properties of InSe/h-BN heterostructures. We find that the InSe /h-BN heterostructure show indirect bandgap features with both of CBM and VBM localized on the monolayer InSe.Difference charge density indicates there is no obvious charge exchange between layers. By calculating the energy band structure of the system, we find that the h-BN layer has a significant regulatory effect on the monolayer InSe. Comparing the energy band structure of monolayer InSe under pure strain control, it is found that the regulation effect of h-BN on InSe band structure is caused by the lattice strain induced by the interaction between InSe and h-BN. At the same time, if the structure of h-BN is changed, the regulatory effect will also be affected. Our results show that a monolayer of InSe can be deposited or grown on different h-BN sheets to obtain different lattice strains, which can effectively control the single-layer InSe energy band.

您是第 3063185 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计