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引用本文格式: Xiong Ming-Yao,Wen Du-Lin,Zhang Miao,Su Xin. First principles study of Cr,Ag-O Co-doped n-type and p-type boron nitride nanotubes [J]. J. At. Mol. Phys., 2022, 39: 042002 (in Chinese) [熊明姚,文杜林,张苗,苏欣. 铬银氧共掺n型,p型特性氮化硼纳米管第一性原理研究 [J]. 原子与分子物理学报, 2022, 39: 042002]
 
铬银氧共掺n型,p型特性氮化硼纳米管第一性原理研究
First principles study of Cr,Ag-O Co-doped n-type and p-type boron nitride nanotubes
摘要点击 83  全文点击 17  投稿时间:2021-06-16  修订日期:2021-07-11
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DOI编号   
中文关键词   氮化硼纳米管  第一性原理  电子结构  光学性质
英文关键词   boron nitride nanotubes  first principles  electronic structure  optical properties
基金项目   省市自然科学基金
作者单位E-mail
熊明姚 伊犁师范大学 809136346@qq.com 
文杜林 伊犁师范大学  
张苗 伊犁师范大学  
苏欣 伊犁师范大学 suxin_phy@sina.com 
中文摘要
    基于第一性原理的平面波超软赝势法对(6, 0)单壁氮化硼纳米管、Cr掺杂、Ag掺杂、以及Cr-O共掺纳米管进行电子结构和光学性质的计算。结果表明:Cr掺杂和Cr-O共掺体系相比于本征体系的带隙值均减小,掺杂体系的导带底穿过费米能级从而实现了氮化硼纳米管的n型掺杂。Ag掺杂实现了纳米管的p型掺杂。本征氮化硼纳米管、Ag掺杂、Cr掺杂、以及Cr-O共掺纳米管的静态介电常数分别为1.17、1.61、1.32和1.48,相对于本征体系静介电性能有所提高。
英文摘要
    The electronic structures and optical properties of (6,0) single-walled boron nitride (BN) nanotubes, Cr-doped, Ag-doped and Cr-O co-doped BN nanotubes were calculated based on the first principles plane wave ultrasoft pseudopotential method. The results show that the band gaps of Cr-doped and Cr-O co-doped systems are smaller than that of the intrinsic system, and the bottoms of the conduction band of the two doped systems pass through the Fermi level, thus realizing the n-type doping of BN nanotubes. The p-type doping of BN nanotubes is realized by Ag doping. The static dielectric constants of the intrinsic BN nanotubes, Ag-doped, Cr-doped and Cr-O co-doped BN nanotubes are 1.17, 1.61, 1.32 and 1.48, respectively, suggesting that the dielectric constants of doping BN nanotubes are larger than that of the intrinsic one.

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