DFT Investigation on the Adsorption of KCl on the Surface of ZnO

International Conference on Science, Infrastructure Technology and Regional Development

自然科学（总论）

Ginting, Listra Yehezkiel^1 ; Refino, Andam Deatama^1 ; Nulhakim, Lukman^1

Engineering Physics Program, Institut Teknologi Sumatera (ITERA), Lampung Selatan, Lampung, Indonesia^1

关键词: Atomic scale;    Cl atoms;    Electronic structure calculations;    Experimental investigations;    ZnO crystals;    ZnO surface;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/258/1/012045/pdf
DOI  :  10.1088/1755-1315/258/1/012045

学科分类：自然科学（综合）

来源: IOP

【 摘 要 】

The growth of ZnO crystal has been an interesting problem for functional material researches. Based on experimental investigation, it is found that addition of KCl can be used to control the growth of ZnO crystal by passivating the [002] facets. However, it is difficult to observe the mechanism affecting the passivation at atomic scale experimentally, hence a computational DFT investigation is chosen as the methodology in this study. Using electronic structure calculation, we have mapped the potential energy surface of [002] ZnO using KCl adsorbant to investigate the possible dissociation path of KCl on ZnO surface. We found out that Cl atom adsorbed on the surface of ZnO and caused some surface reconstruction which could prohibit crystal growth and causing the passivation of the surface.