Open AccessFirst-principles calculation of structural stability and electronic properties of ZnO atomic chains
Author(s) -
Zhigang Wang,
Yang Zhang,
Wen Ye,
Zhenye Zhu
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.2051
Subject(s) - zigzag , pseudopotential , materials science , chain (unit) , structural stability , band gap , stability (learning theory) , electronic structure , density functional theory , plane wave , condensed matter physics , electronic band structure , chemical physics , molecular physics , physics , quantum mechanics , optoelectronics , computer science , structural engineering , machine learning , engineering , geometry , mathematics
First-principles plane wave pseudopotential method based on the density functional theory is used to study the structural stability and electronic properties of ZnO atomic chains. The results show that ZnO molecules can form atomic chains with linearladder and double ladder one-dimensional stable structures whereas the zigzag chain is unstable. Our calculations also show that the stable chains exhibit indirect band gap characteristics while the unstable zigzag chain exhibits that of metal-like band gap.