金刚石纳米线氮空位色心的表面与尺寸效应
Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires
摘要
Abstract
To control the electronic structures and stability of nitrogen-vacancy(NV)center in diamond is cru-cial for their practical applications. The surface and size effects on the structural,electronic,magnetic proper-ties and stability of NV centers doped in diamond nanowires(DNs)were systematically investigated via large-scale spin-polarized density functional theory calculations. We theoretically design several types of DNs with different surface modifications(clean,hydrogenated and fluorinated)and the diameter sizes up to hundreds of atoms. It demonstrated that the electronic structures of neutral NV0 and negative NV-centers are not affected by semiconducting surface modifications and diameter sizes of DNs,but the stability are sensitive to these two effects. Furthermore,we find that the surface modifications induce a size-independent and long-range effect on the stability of the NV- center doped in DNs due to the cylindrical surface electric dipole layer in DNs. Inparticular,the NV-center doped in DNs can be stabilized for n-type fluorinated diamond surfaces,while NV0 is relatively more stable for p-type hydrogenated surfaces. Therefore,surface modification provides a precise and effective way to control the electronic structures and stability of charged defects in semiconductors .关键词
氮空位色心/表面与尺寸效应/密度泛函理论Key words
Nitrogen-vacancy center in diamond/Surface and size effect/Density functional theory分类
化学化工引用本文复制引用
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[J].高等学校化学学报,2021,42(7):2178-2186,9.基金项目
国家自然科学基金(批准号:21688102,21803066)、中国科学院先驱百人计划(批准号:KJ2340000031)、国家重点研发计划项目(批准号:2016YFA0200604)、安徽量子信息技术计划(批准号:AHY090400)、中国科学院战略重点研究计划(批准号:XDC01040100)、中央大学基础研究基金(批准号:WK2340000091,WK2060000018)、中国科学技术大学研究启动补助金(批准号:Y2340000094)和中国科学技术大学学术领先人才培训计划(批准号:KY2340000103)资助.This paper is supported by the National Natural Science Foundation of China(Nos. 21688102, 21803066),the Pioneer Hundred Talents Program of Chinese Academy of Sciences(No.KJ2340000031),the National Key Research and Development Program of China(No.2016YFA0200604),the Program Anhui Initiative in Quantum Information Technologies,China(No.AHY090400),the Strategic Priority Research Program of Chinese Academy of Sciences(No.XDC01040100),the Fundamental Research Funds for the Central Universities, China(Nos.WK2340000091,WK2060000018),the Research StartUp Grants(No.KY2340000094) and the Academic Leading Talents Training Program(No.KY2340000103)from University of Science and Technology of China. （批准号:21688102,21803066）
