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

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【作者】 卢峰崔锦韬刘盼林玫辰程雅慧刘晖王卫超Kyeongjae Cho王维华

【Author】 Feng Lu;Jintao Cui;Pan Liu;Meichen Lin;Yahui Cheng;Hui Liu;Weichao Wang;Kyeongjae Cho;Wei-Hua Wang;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;Department of Material Science and Engineering, the University of Texas at Dallas;

【通讯作者】 王维华;

【机构】 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 UniversityDepartment of Material Science and Engineering, the University of Texas at Dallas

【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, onedimensional(1 D) atomic wires(AWs) exfoliating from 1 D van der Waals(vd W) 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 1 D AWs have been experimentally prepared, few 1 D AW candidates could be practically applied in devices owing to lack of enough suitable 1 D AWs. Herein, 367 kinds of 1 D AWs have been screened and the corresponding computational database including structures, electronic structures, magnetic states, and stabilities of these 1 D AWs has been organized and established. Among these systems, unary and binary 1 D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated. More significantly, rich quantum states emerge,such as 1 D semiconductors, 1 D metals, 1 D semimetals, and 1 D magnetism. This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1 D materials. The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.

【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, onedimensional(1 D) atomic wires(AWs) exfoliating from 1 D van der Waals(vd W) 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 1 D AWs have been experimentally prepared, few 1 D AW candidates could be practically applied in devices owing to lack of enough suitable 1 D AWs. Herein, 367 kinds of 1 D AWs have been screened and the corresponding computational database including structures, electronic structures, magnetic states, and stabilities of these 1 D AWs has been organized and established. Among these systems, unary and binary 1 D AWs with relatively small exfoliation energy are thermodynamically stable and theoretically feasible to be exfoliated. More significantly, rich quantum states emerge,such as 1 D semiconductors, 1 D metals, 1 D semimetals, and 1 D magnetism. This database will offer an ideal platform to further explore exotic quantum states and exploit practical device applications using 1 D materials. The database are openly available at http://www.dx.doi.org/10.11922/sciencedb.j00113.00004.

【基金】 Project supported by the National Key Research and Development Program of China (Grant No. 2017YFE0129000);the National Natural Science Foundation of China (Grant Nos. 51871121, 11874223, and 11404172)
  • 【文献出处】 Chinese Physics B ,中国物理B , 编辑部邮箱 ,2021年05期
  • 【分类号】O469
  • 【被引频次】1
  • 【下载频次】12
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