Listra Yehezkiel Ginting, Andam Deatama Refino, Lukman Nulhakim
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. © Published under licence by IOP Publishing Ltd.
Engineering Physics Program, Institut Teknologi Sumatera (ITERA), Lampung Selatan, Lampung, Indonesia
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