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

• 作者: Feng Lu Jintao Cui Pan Liu Meichen Lin Yahui Cheng Hui Liu Weichao Wang Kyeongjae Cho Wei-Hua Wang
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（5）
• 所属期刊栏目: DATA PAPER
• 页码范围: 167-174
• 页数: 8页
• 语种: 英文
• DOI: 10.1088/1674-1056/abdb1a

摘要

Low dimensional materials are suitable candidates applying in next-generation high-performance electronic,opto-electronic,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 gener-ation 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 correspond-ing 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.