硼氮掺杂C64-石墨炔材料几何及电子结构第一性原理

doi:10.12066/j.issn.1007-2861.2091

上海大学学报(自然科学版) ›› 2020, Vol. 26 ›› Issue (5): 816-823.doi: 10.12066/j.issn.1007-2861.2091

硼氮掺杂C₆₄-石墨炔材料几何及电子结构第一性原理

李晖, 辛子华()

上海大学理学院, 上海 200444

收稿日期:2018-09-21 出版日期:2020-10-30 发布日期:2020-01-10
通讯作者: 辛子华 E-mail:zhxin@shu.edu.cn
基金资助:
国家自然科学基金青年科学基金资助项目(11004128)

Structural and electronic properties of nitrogen and boron substitutions of C$_{64}$-graphyne: the first-principle calculations

LI Hui, XIN Zihua()

College of Sciences, Shanghai University, Shanghai 200444, China

Received:2018-09-21 Online:2020-10-30 Published:2020-01-10
Contact: XIN Zihua E-mail:zhxin@shu.edu.cn

摘要/Abstract

摘要：

采用基于密度泛函理论的第一性原理计算方法, 对新型碳单原子层平面结构—C₆₄-石墨炔的硼、氮掺杂结构进行研究. 当硼原子分别替代C₆₄-石墨炔中碳六元环和四元环上的一个碳原子时, 获得稳定的四元环位B掺杂C₆₄-石墨炔结构和六元环位B掺杂C₆₄-石墨炔结构(简称B4环掺杂结构和B6环掺杂结构). 两种结构仍然表现为二维平面结构, 晶格常数分别为9.378×10^-10和9.383×10^-10 m; 当硼和氮原子交替替代C₆₄-石墨炔中四元环和碳链上的碳原子时, 得到链位B, N掺杂C₆₄-石墨炔稳定平面结构(简称BN链掺杂结构), 晶格常数为9.393×10^-10 m. 单个硼原子掺杂的 B4 环掺杂结构和 B6 环掺杂结构均因掺杂使体系由半导体转变为金属. 硼、氮原子交替取代的BN链掺杂结构是带隙为2.56 eV的半导体.

关键词: 第一性原理, 替代掺杂, 电子结构

Abstract:

By using the first-principles calculations based on density functional theory, the nitrogen and boron substitutions of a novel monolayer planar structure named C₆₄-graphyne are studied. By substituting one nitrogen atom for a carbon atom in the hexatomic ring or tetratomic ring, two planar structures are obtained, which are named B_4ringC-C₆₄and B_6ringC-C₆₄with the lattice parameter of 9.378×10^-10 m and 9.383×10^-10 m, respectively. Further investigation shows that a new structure named (BN)_chain-C₆₄ can be obtained by alternating substitution of boron and nitrogen atoms for carbon atoms in tetratomic ring and carbon chain. The doping with single boron atom induces the metal properties of two monolayer structures. The alternating substitution of boron and nitrogen atoms makes it act as semiconductor with band gap of 2.56 eV.

Key words: the first-principle calculations, substitution and doping, electronic structure

中图分类号:

O469

李晖, 辛子华. 硼氮掺杂C₆₄-石墨炔材料几何及电子结构第一性原理[J]. 上海大学学报(自然科学版), 2020, 26(5): 816-823.

LI Hui, XIN Zihua. Structural and electronic properties of nitrogen and boron substitutions of C$_{64}$-graphyne: the first-principle calculations[J]. Journal of Shanghai University（Natural Science Edition）, 2020, 26(5): 816-823.

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硼氮掺杂C₆₄-石墨炔材料几何及电子结构第一性原理

Structural and electronic properties of nitrogen and boron substitutions of C$_{64}$-graphyne: the first-principle calculations

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