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Theoretical Investigation of a Novel One‐Dimensional Infinite Monatomic Zinc Wire with Excellent Electronic Properties
Author(s) -
Wang Xin,
Yin Xue,
Yu HaiLong,
Liu YingTao
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201800465
Subject(s) - monatomic ion , zinc , materials science , semiconductor , density functional theory , electronic structure , nanowire , condensed matter physics , absorption (acoustics) , chemical physics , nanotechnology , molecular physics , computational chemistry , optoelectronics , chemistry , metallurgy , composite material , physics , organic chemistry
Herein, a novel and economical one‐dimensional infinite monatomic zinc wire (1D‐IMZW) is designed, and its structural and electronic properties are investigated by using density functional theory. It is found that this zinc nanowire can be stabilized by the Zn−Zn bonding interaction between the adjacent Zn atoms. From the band structure and the density of states, it is discovered that the 1D‐IMZW is a typical semiconductor material. Moreover, the 1D‐IMZW exhibits strong absorption across the entire visible range.