First-principles calculation of structural stability and electronic properties of ZnO atomic chains

Abstract

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 linear，ladder 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.