First-Principles Studies of the Electronic and Dielectric Properties of Si/SiO_2/HfO_2 Interfaces

Yongjin Park; Ki-jeong Kong; Hyunju Chang; Mincheol Shin

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First-Principles Studies of the Electronic and Dielectric Properties of Si/SiO_2/HfO_2 Interfaces

机译：Si / SiO_2 / HfO_2介电常数的第一性原理研究

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In an effort to link first-principles electronic structure information with device-level modeling and simulations, first-principles calculations were performed to model Si/SiO_2/HfO_2 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/SiO_2/HfO_2 slab model with an oxygen vacancy near the SiO_2/HfO_2 interface. The oxygen vacancy was found to reduce the EOT.

机译：为了将第一性原理的电子结构信息与器件级的建模和仿真联系起来，进行了第一性原理计算以对Si / SiO_2 / HfO_2栅叠层进行建模，并开发了其界面模型。研究了电子和介电性能，包括能带边缘和局部介电常数分布，发现在异质材料边界处显示出非突变跃迁。引入了第一原理等效氧化物厚度（EOT）参数来表示栅极堆叠的整体介电特性。通过对SiO_2 / HfO_2界面附近的氧空位的Si / SiO_2 / HfO_2平板模型进行第一性原理计算，研究了缺陷在氧化物中的作用。发现氧空位降低了EOT。

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来源
《Japanese journal of applied physics》 |2013年第4issue1期|041803.1-041803.6|共6页
作者
Yongjin Park; Ki-jeong Kong; Hyunju Chang; Mincheol Shin;
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Advanced Materials Division, Korea Research Institute of Chemical Technology, Daejeon 305-343, Republic of Korea;

Advanced Materials Division, Korea Research Institute of Chemical Technology, Daejeon 305-343, Republic of Korea;

Advanced Materials Division, Korea Research Institute of Chemical Technology, Daejeon 305-343, Republic of Korea;

Department of Electrical Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Republic of Korea;

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First-Principles Studies of the Electronic and Dielectric Properties of Si/SiO_2/HfO_2 Interfaces

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