DFT Study of Effects of Potassium Doping on Band Structure of Crystalline Cuprous Azide

✍ Scribed by Wei-Hua ZHU; Xiao-Wen ZHANG; Tao WEI; He-Ming XIAO

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 123 KB
• Volume: 26
• Category: Article
• ISSN: 0256-7660
• DOI: 10.1002/cjoc.200890382

✦ Synopsis

Abstract

The structure and defect formation energies of the K‐doped CuN~3~ were studied using density functional theory within the generalized gradient approximation. The results show that the K‐doping breaks the azide symmetry and causes asymmetric atomic displacement. As the K‐doping level increases, the band gap of the doped system gradually increases. The K impurity is easily incorporated into the crystal thermodynamically. The Cu vacancy is easily created thermodynamically and the K impurity can serve as nucleation centers for vacancy clustering. Finally the effects of K‐doping concentrations on the sensitivity of CuN~3~ were understood based on electronic structures.