000214808 001__ 214808
000214808 005__ 20181203024109.0
000214808 0247_ $$2doi$$a10.1016/j.tsf.2004.11.141
000214808 022__ $$a0040-6090
000214808 037__ $$aARTICLE
000214808 245__ $$aDensity functional theory study of initial stage of ZrO2 atomic layer deposition on Ge/Si(100)-(2×1) surface
000214808 260__ $$bElsevier$$c2005
000214808 269__ $$a2005
000214808 336__ $$aJournal Articles
000214808 520__ $$aThe reaction mechanisms of ZrCl4 adsorption and dissociation on Ge/Si(100)-(2 x 1) surface as the initial stage of ZrO2 atomic layer deposition process are investigated with density functional theory (DFT). The Si-Si, Si-Ge and Ge-Ge one-dimer cluster models are employed to represent Ge/Si(100)-(2x1) surface with different Ge composition. The reaction of ZrCl4 with hydroxylated Ge/Si(100)-(2x1) surface forms a bridged ZrCl2 site, while on H-passivated surface, ZrCl3 site is formed. The reaction energy barrier of ZrCl4 with H-passivated SiGe surface is much higher than ZrCl4 with hydroxylated SiGe surface, which indicates that reaction proceeds more slowly on H-passivated surface than on OH-terminated surface. In addition, adsorption of ZrCl4 is favorable on Ge Surface atoms than on Si surface atoms.
000214808 700__ $$0245338$$g209412$$aChen, Wei
000214808 700__ $$aZhang, David Wei
000214808 700__ $$aRen, Jie
000214808 700__ $$aLu, Hong-Liang
000214808 700__ $$aZhang, Jian-Yun
000214808 700__ $$aXu, Min
000214808 700__ $$aWang, Ji-Tao
000214808 700__ $$aWang, Li-Kong
000214808 773__ $$j479$$tThin Solid Films$$k1-2$$q73-76
000214808 909C0 $$0252443$$pITP$$xU10181
000214808 909CO $$particle$$ooai:infoscience.tind.io:214808
000214808 917Z8 $$x209412
000214808 937__ $$aEPFL-ARTICLE-214808
000214808 973__ $$rREVIEWED$$sPUBLISHED$$aOTHER
000214808 980__ $$aARTICLE