n- to p-Type Conductivity Transition of Lu<sub>3</sub>N@C<sub>80</sub> Due to Anisotropic Deformation of Fullerene and Pyramidalization of Endohedral Clusters

doi:10.1021/acs.nanolett.4c04824

	n- to p-Type Conductivity Transition of Lu₃N@C₈₀ Due to Anisotropic Deformation of Fullerene and Pyramidalization of Endohedral Clusters
	Pei, Cuiying1,2,3 ; Sundqvist, Bertil 4; Yao, Zhen 3,5; Yan, Zhipeng 3; Liu, Guangtao 3,5; Samanta, Sudeshna 3; Xiao, Hong 3; Wang, Yaofeng 6; Qi, Yanpeng2,7,8 ; Chen, Ning 6; Wang, Lin 1; Tian, Yongjun 1
	2024-12-01
发表期刊	NANO LETTERS (IF:9.6[JCR-2023],10.1[5-Year])
ISSN	1530-6984
EISSN	1530-6992
卷号	24 期号:50 页码:16099-16105
发表状态	已发表
DOI	10.1021/acs.nanolett.4c04824
摘要	The endohedral fullerene Lu3N@C80 was examined using in situ high-pressure measurements, which included electrical transport, Fourier-transform infrared spectroscopy, and Raman spectroscopy, in combination with theoretical calculations. Lu3N@C80 was found to undergo a reversible n- to p-type conversion at similar to 8.9 GPa. This p-type semiconductor remains stable up to 25 GPa. The fullerene cage collapses at similar to 29 GPa, resulting in an irreversible p- to n-type conversion. Raman, infrared, and X-ray absorption spectroscopy reveal that an anisotropic distortion of the carbon cage and a pyramidalization of the planar Lu3N clusters occur during compression. Density functional theory simulations indicate that the p orbitals of C atoms in the fullerene cage primarily contribute to the density of states (DOS). Pressure-induced deformation of the fullerene cage dominates the DOS changes in the conduction and valence bands close to the Fermi level. The findings elucidate the relationship between the conductivity and structural changes in the endohedral clusters.
关键词	endohedral fullerene high pressure structureevolution conductivity conversion electrical transport
URL	查看原文
收录类别	SCI ; EI
语种	英语
资助项目	National Natural Science Foundation of China[
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS类目	Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:001372111700001
出版者	AMER CHEMICAL SOC
EI入藏号	20245017497410
EI主题词	Fourier transform infrared spectroscopy
EI分类号	1301.1.2 ; 1301.1.3 ; 1301.1.3.1 ; 701.1 Electricity: Basic Concepts and Phenomena ; 901 Engineering Profession
原始文献类型	Article in Press
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/458283
专题	物质科学与技术学院物质科学与技术学院_PI研究组_齐彦鹏组
通讯作者	Wang, Lin
作者单位	1.Yanshan Univ, Ctr High Pressure Sci CHiPS, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China 2.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China 3.Ctr High Pressure Sci & Technol Adv Res HPSTAR, Shanghai 201203, Peoples R China 4.Umea Univ, Dept Phys, S-90187 Umea, Sweden 5.Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Jilin, Peoples R China 6.Soochow Univ, Coll Chem Chem Engn & Mat Sci, Lab Adv Optoelect Mat, Suzhou 215123, Jiangsu, Peoples R China 7.ShanghaiTech Univ, ShanghaiTech Lab Topol Phys, Shanghai 201210, Peoples R China 8.ShanghaiTech Univ, Shanghai Key Lab High Resolut Electron Microscopy, Shanghai 201210, Peoples R China
第一作者单位	物质科学与技术学院
推荐引用方式 GB/T 7714	Pei, Cuiying,Sundqvist, Bertil,Yao, Zhen,et al. n- to p-Type Conductivity Transition of Lu₃N@C₈₀ Due to Anisotropic Deformation of Fullerene and Pyramidalization of Endohedral Clusters[J]. NANO LETTERS,2024,24(50):16099-16105.
APA	Pei, Cuiying.,Sundqvist, Bertil.,Yao, Zhen.,Yan, Zhipeng.,Liu, Guangtao.,...&Tian, Yongjun.(2024).n- to p-Type Conductivity Transition of Lu₃N@C₈₀ Due to Anisotropic Deformation of Fullerene and Pyramidalization of Endohedral Clusters.NANO LETTERS,24(50),16099-16105.
MLA	Pei, Cuiying,et al."n- to p-Type Conductivity Transition of Lu₃N@C₈₀ Due to Anisotropic Deformation of Fullerene and Pyramidalization of Endohedral Clusters".NANO LETTERS 24.50(2024):16099-16105.