Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

doi:10.1088/1674-1056/ab84dd

中国物理B ›› 2020, Vol. 29 ›› Issue (6): 66101-066101.doi: 10.1088/1674-1056/ab84dd

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

Zhenzhen Miao(苗珍珍), Can Cao(曹粲), Bei Zhang(张蓓), Haiming Duan(段海明), Mengqiu Long(龙孟秋)

1 Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China;
2 Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha 410083, China

收稿日期:2020-02-27 修回日期:2020-03-26 出版日期:2020-06-05 发布日期:2020-06-05
通讯作者: Haiming Duan, Mengqiu Long E-mail:dhm@xju.edu.cn;mqlong@csu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21673296 and 11664038) and the Natural Science Foundation of Xinjiang Uygur Autonomous Region of China (Grant No. 2019D01C038).

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

Zhenzhen Miao(苗珍珍)¹, Can Cao(曹粲)², Bei Zhang(张蓓)¹, Haiming Duan(段海明)¹, Mengqiu Long(龙孟秋)^1,2

1 Institute of Low-dimensional Quantum Materials and Devices, School of Physics Science and Technology, Xinjiang University, Urumqi 830046, China;
2 Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, School of Physics and Electronics, Central South University, Changsha 410083, China

Received:2020-02-27 Revised:2020-03-26 Online:2020-06-05 Published:2020-06-05
Contact: Haiming Duan, Mengqiu Long E-mail:dhm@xju.edu.cn;mqlong@csu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 21673296 and 11664038) and the Natural Science Foundation of Xinjiang Uygur Autonomous Region of China (Grant No. 2019D01C038).

摘要/Abstract

摘要： The diamond nanothread (DNT), a new one-dimensional (1D) full carbon sp³ structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory (DFT), we have studied the effects of 3d transition metal (TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μ_B to 3.00 μ_B and the band gap value is from 0.35 eV to 2.54 eV. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μ_B, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3d TM atoms doping can modulate the electronic and magnetic properties of 1D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.

关键词: diamond nanothread, transition metal atom, doping, electronic and magnetic property

Abstract: The diamond nanothread (DNT), a new one-dimensional (1D) full carbon sp³ structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory (DFT), we have studied the effects of 3d transition metal (TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μ_B to 3.00 μ_B and the band gap value is from 0.35 eV to 2.54 eV. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μ_B, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3d TM atoms doping can modulate the electronic and magnetic properties of 1D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.

Key words: diamond nanothread, transition metal atom, doping, electronic and magnetic property

中图分类号: (Structure of nanoscale materials)

61.46.-w

62.23.Hj (Nanowires) 71.20.-b (Electron density of states and band structure of crystalline solids) 75.75.-c (Magnetic properties of nanostructures)

苗珍珍, 曹粲, 张蓓, 段海明, 龙孟秋. Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread[J]. 中国物理B, 2020, 29(6): 66101-066101.

Zhenzhen Miao(苗珍珍), Can Cao(曹粲), Bei Zhang(张蓓), Haiming Duan(段海明), Mengqiu Long(龙孟秋). Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread[J]. Chin. Phys. B, 2020, 29(6): 66101-066101.

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Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

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