First-Principles Studies of the Electronic and Dielectric Properties of Si/SiO2/HfO2 Interfaces
First-Principles Studies of the Electronic and Dielectric Properties of Si/SiO2/HfO2 Interfaces
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DOI：
10.7567/jjap.52.041803
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发表时间：
2013-04
影响因子：
1.5
通讯作者：
Yongjin Park;K. Kong;Hyunju Chang;M. Shin
中科院分区：
文献类型：
--
作者：
Yongjin Park;K. Kong;Hyunju Chang;M. Shin
为了将第一性原理电子结构信息与器件级建模和仿真联系起来，对Si/SiO2/HfO2栅极堆栈进行了第一性原理计算，并建立了其界面模型。研究了电子和介电性质，包括带边和局部介电常数分布，发现在异质材料边界处显示非突变。引入第一性原理等效氧化物厚度（EOT）参数来表示栅极堆的整体介电特性。通过对SiO2/HfO2界面附近存在氧空位的Si/SiO2/HfO2板坯模型进行第一原理计算，研究了氧化物中缺陷的作用。氧空位降低了EOT。
In an effort to link first-principles electronic structure information with device-level modeling and simulations, first-principles calculations were performed to model Si/SiO2/HfO2 gate stacks, and models of their interfaces were developed. The electronic and dielectric properties, including the band edge and the local dielectric constant profiles, were investigated and found to display non-abrupt transitions at the hetero-material boundaries. The first-principles equivalent oxide thickness (EOT) parameter was introduced to represent the overall dielectric characteristics of the gate stack. The role of defects in the oxides was investigated by performing first-principles calculations of a Si/SiO2/HfO2 slab model with an oxygen vacancy near the SiO2/HfO2 interface. The oxygen vacancy was found to reduce the EOT.