High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

doi:10.1088/1674-1056/abdb1a

中国物理B ›› 2021, Vol. 30 ›› Issue (5): 57304-057304.doi: 10.1088/1674-1056/abdb1a

High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

Feng Lu(卢峰)¹, Jintao Cui(崔锦韬)¹, Pan Liu(刘盼)¹, Meichen Lin(林玫辰)¹, Yahui Cheng(程雅慧)¹, Hui Liu(刘晖)¹, Weichao Wang(王卫超)¹, Kyeongjae Cho², and Wei-Hua Wang(王维华)^1,†

1 Department of Electronic Science and Engineering, and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Engineering Research Center of Thin Film Optoelectronics Technology(Ministry of Education), Nankai University, Tianjin 300350, China;
2 Department of Material Science and Engineering, the University of Texas at Dallas, Richardson, 75080, USA

收稿日期:2020-12-04 修回日期:2021-01-09 接受日期:2021-01-13 出版日期:2021-05-14 发布日期:2021-05-14
通讯作者: Wei-Hua Wang E-mail:whwangnk@nankai.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFE0129000) and the National Natural Science Foundation of China (Grant Nos. 51871121, 11874223, and 11404172).

High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

1 Department of Electronic Science and Engineering, and Tianjin Key Laboratory of Photo-Electronic Thin Film Device and Technology, Engineering Research Center of Thin Film Optoelectronics Technology(Ministry of Education), Nankai University, Tianjin 300350, China;
2 Department of Material Science and Engineering, the University of Texas at Dallas, Richardson, 75080, USA

Received:2020-12-04 Revised:2021-01-09 Accepted:2021-01-13 Online:2021-05-14 Published:2021-05-14
Contact: Wei-Hua Wang E-mail:whwangnk@nankai.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant No. 2017YFE0129000) and the National Natural Science Foundation of China (Grant Nos. 51871121, 11874223, and 11404172).

1. 2021-057304-SI.pdf(26405KB)

摘要/Abstract

摘要： Low dimensional materials are suitable candidates applying in next-generation high-performance electronic, optoelectronic, and energy storage devices because of their uniquely physical and chemical properties. In particular, one-dimensional (1D) atomic wires (AWs) exfoliating from 1D van der Waals (vdW) bulks are more promising in next generation nanometer (nm) even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states. Although several 1D AWs have been experimentally prepared, few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs. Herein, 367 kinds of 1D AWs have been screened and the corresponding computational database including structures, electronic structures, magnetic states, and stabilities of these 1D AWs has been organized and established. Among these systems, unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated. More significantly, rich quantum states emerge, such as 1D semiconductors, 1D metals, 1D semimetals, and 1D magnetism. This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials. The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.

关键词: high-throughput calculation, one-dimensional atomic wires, electronic structure, first principles calculation

Abstract: Low dimensional materials are suitable candidates applying in next-generation high-performance electronic, optoelectronic, and energy storage devices because of their uniquely physical and chemical properties. In particular, one-dimensional (1D) atomic wires (AWs) exfoliating from 1D van der Waals (vdW) bulks are more promising in next generation nanometer (nm) even sub-nm device applications owing to their width of few-atoms scale and free dandling bonds states. Although several 1D AWs have been experimentally prepared, few 1D AW candidates could be practically applied in devices owing to lack of enough suitable 1D AWs. Herein, 367 kinds of 1D AWs have been screened and the corresponding computational database including structures, electronic structures, magnetic states, and stabilities of these 1D AWs has been organized and established. Among these systems, unary and binary 1D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated. More significantly, rich quantum states emerge, such as 1D semiconductors, 1D metals, 1D semimetals, and 1D magnetism. This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1D materials. The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.

Key words: high-throughput calculation, one-dimensional atomic wires, electronic structure, first principles calculation

中图分类号: (Electronic structure of nanoscale materials and related systems)

73.22.-f

73.90.+f (Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures) 75.75.-c (Magnetic properties of nanostructures)

Feng Lu(卢峰), Jintao Cui(崔锦韬), Pan Liu(刘盼), Meichen Lin(林玫辰), Yahui Cheng(程雅慧), Hui Liu(刘晖), Weichao Wang(王卫超), Kyeongjae Cho, and Wei-Hua Wang(王维华). High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states[J]. 中国物理B, 2021, 30(5): 57304-057304.

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High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states

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