赝势
半金属
电子能带结构
材料科学
硅
波段图
准费米能级
带偏移量
带隙
直接和间接带隙
X射线光电子能谱
凝聚态物理
分子物理学
导带
平面波
价带
化学
光电子学
光学
物理
核磁共振
电子
量子力学
作者
Ragesh Puthenkovilakam,Jane P. Chang
摘要
X-ray photoelectron spectroscopy combined with first-principles simulations are used to determine the band alignments of ZrO2 thin films on silicon. Theoretical band offsets were calculated by simulating the ZrO2/Si interface by means of plane-wave pseudopotential calculations. Experimental band offsets were determined by measuring the core-level to valence-band maximum binding energy differences. Excellent agreement was obtained between the theoretical (3.5–3.9 eV) and experimental (3.65 eV) valence band offsets. Both theoretical and experimental analyses predict the conduction band offset to be ∼0.6–1.0 eV which indicates the intrinsic limitation of ZrO2 to be considered as a viable alternative gate dielectric.
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