高等学校化学学报 ›› 2021, Vol. 42 ›› Issue (7): 2178.doi: 10.7503/cjcu20210135
胡伟,刘小峰,李震宇,杨金龙
收稿日期:
2021-03-01
出版日期:
2021-07-10
发布日期:
2021-05-20
基金资助:
HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong()
Received:
2021-03-01
Online:
2021-07-10
Published:
2021-05-20
Contact:
YANG Jinlong
E-mail:jlyang@ustc.edu.cn
Supported by:
摘要:
使用大规模自旋极化密度泛函理论计算研究了表面修饰和尺寸对金刚石纳米线(DNs)中氮空位(NV)色心的几何结构、 电子结构、 磁性和稳定性的影响. 理论上设计了几种不同的DNs, 这些DNs具有不同的表面修饰(干净、 氢化和氟化), 并且直径达数百个原子. 实验结果证明, 中性(NV0)和带1个负电荷(NV-)的NV色心的电子结构不受半导体表面修饰和DNs直径大小的影响, 但NV色心的稳定性对这两个因素具有不同的响应. 此外, 研究中还发现, 由于DNs中存在圆柱形表面电偶极子层, 对DNs中掺杂的NV-色心的稳定性, 表面改性诱导了不依赖尺寸的长程效应. 特别地, 对于n型氟化金刚石表面, 掺杂在DN中的NV-色心可以稳定存在, 而对于p型氢化表面, NV0则相对更稳定. 因此, 表面修饰为控制金刚石纳米线中的NV色心的电子结构和稳定性提供了一种精确有效的调控方法.
中图分类号:
TrendMD:
胡伟, 刘小峰, 李震宇, 杨金龙. 金刚石纳米线氮空位色心的表面与尺寸效应. 高等学校化学学报, 2021, 42(7): 2178.
HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong. Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires. Chem. J. Chinese Universities, 2021, 42(7): 2178.
Fig.1 Top and side views of atomic structures of clean C3_3_C(A), hydrogenated C3_3_H(B), fluorinated C3_3_F cylindrical DNs(C), and the corresponding electronic band structures(D―F)The white, blue and gray balls denote hydrogen, fluorine and carbon atoms, respectively. The Fermi level is denoted by green dotted lines. The red solid line represents the repeating unitcell of the nanowire along the z direction.
Fig.2 Total density of states(DOS)(A—F) and spin?density isosurfaces(A′—F′) for NV centers doped in DNs with three different surface modifications(A) NV0 in C3_3_C; (B) NV0 in C3_3_H; (C) NV0 in C3_3_F; (D) NV- in C3_3_C; (E) NV- in C3_3_H; (F) NV- in C3_3_F. The red and blue color lines(or isosurfaces) represent spin-up and spin-down states, respectively. The white, blue and gray balls denote hydrogen, fluorine and carbon atoms, respectively. The Fermi level is set to zero and denoted by green dotted lines.
Fig.3 Total density of states(DOS) for NV centers doped hydrogenated and fluorinated DNs with different diameters(A) NV0 in C4_3_H; (B) NV0 in C4_5_H; (C) NV0 in C6_5_H; (D) NV0 in C4_3_F; (E) NV0 in C4_5_F; (F) NV0 in C6_5_F; (G) NV- in C4_3_H; (H) NV- in C4_5_H; (I) NV- in C6_5_H; (J) NV- in C4_3_F; (K) NV- in C4_5_F; (L) NV- in C6_5_F. The red and blue color lines represent spin-up and spin-down states, respectively. The Fermi level is set to zero and denoted by green dotted lines.
Fig.4 Formation energy(Eform) of two NV centers(NV0 and NV-) doped in hydrogenated(H) and fluorinated (F) DNs(A), and [NV-]/[NV0] ratio in fluorinated(B) and hydrogenated DNs(C) as a function of temperatureFor NV centers doped in bulk diamond, Eform(NV0)=7.58 eV and Eform(NV-)=5.86 eV.
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