This study utilized density functional theory(DFT)in quantum chemistry to investigate the gas-phase parasitic reaction mechanism between diethylzinc(DEZn)and tert-butanol(t-BuOH)during the metal-organic chemical vapor deposition(MOCVD)growth process of ZnO thin films.By calculating the Gibbs free energy changes along various reaction pathways at different temperatures,a comprehensive thermodynamic evaluation of key intermediates(HOZnOBut,H(ZnO)2But,HZnOH),as well as the formation of dimers(Zn2O2H4,Zn2O4H4,Zn4O4H4),and trimers(Zn3O6H6)was performed.The main objective was to identify potential pathways and products that could lead to the formation of nanoparticles,which might impede ZnO thin film growth.Research has shown that under high-temperature deposition conditions(673.15 K＜T＜713.15 K),the intermediate product H(ZnO)2 But resulting from the thermal decomposition of DEZn readily reacts with H2O to form(ZnOH)2,supporting ZnO thin film growth.However,these intermediates can also undergo polymerization elimination reactions to generate dimers and trimers,serving as crucial precursors for nanoparticle formation.Notably,the most favorable pathway involved the formation of Zn2 O4 H4 through the polymerization of(HOZnOBut)2 followed by the elimination of C4 H8.Therefore,the dimer Zn2O4H4 emerged as a crucial precursor for nanoparticle formation.
关键词
氧化锌/金属有机化学气相沉积/密度泛函理论/寄生反应/薄膜/二聚物
Key words
ZnO/metal organic chemical vapor deposition/density functional theory/parasitic reaction/thin film/dimer
维普
万方数据