高介电常数栅介质材料HfO_2缺陷的第一性原理研究
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- 英文论文题名：First principles study of defects in high-kHfO_2
- 论文作者：任杰 ; 周广芬
- 英文论文作者：Jie Ren ; Guangfen Zhou ; College of Science ; Hebei University of Science and Technology
- 年：2016
- 作者机构：河北科技大学理学院;
- 论文关键词：缺陷 ; 电子结构 ; 形成能 ; 第一性原理
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O469
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：284k
- 原文格式：D
- 会议级别：全国
摘要
采用基于密度泛函理论(DFT)的第一性原理计算方法对单斜晶相HfO_2的本征缺陷以及掺杂N、Si、Al、Ta的缺陷进行了系统的研究。计算结果表明在富氧的条件下,+1价的Ta_(Hf),-1价的Al_(Hf),-4价的V_(Hf)是稳定的缺陷。在富铪的条件下,+4价的Hf_i,+2价的V_(O3),-1价的N_(O4)最稳定。此外,在富铪的生长条件下缺陷容易形成,显示出-U特性。计算结果还表明热力学转变能级位于Si的带隙中的缺陷会俘获或释放电荷,造成费米能级钉扎效应,严重地影响器件的工作稳定性。
Intrinsic defects and doping N, Si, Al, and Ta defects in monoclinic HfO_2 were investigated by using the first-principle calculations based on density functional theory(DFT).The results show that the defects of Ta_(Hf)~(+1),Al_(Hf)~(-1),V_(Hf)~(-4) are stable under oxygen-rich conditions; while the Hf_i~(+4),V_(O3)~(+2), N_(O4)~(-1) are stable when the conditions are hafnium-rich.It is revealed that the defects under hafnium-rich conditions are easy to form, and the results also show negative –U properties.Defects of the thermodynamic transition levels at the Si band gap will capture or release the charge.It will result in the effect of fermi level pinning, so it can seriously affect the stability of the device.
Intrinsic defects and doping N, Si, Al, and Ta defects in monoclinic HfO_2 were investigated by using the first-principle calculations based on density functional theory(DFT).The results show that the defects of Ta_(Hf)~(+1),Al_(Hf)~(-1),V_(Hf)~(-4) are stable under oxygen-rich conditions; while the Hf_i~(+4),V_(O3)~(+2), N_(O4)~(-1) are stable when the conditions are hafnium-rich.It is revealed that the defects under hafnium-rich conditions are easy to form, and the results also show negative –U properties.Defects of the thermodynamic transition levels at the Si band gap will capture or release the charge.It will result in the effect of fermi level pinning, so it can seriously affect the stability of the device.
引文
[1]Jiang,X.W.;Dai,G.Z.;Lu,S.B.Acta Phys.Sin.2015,64:091301-1-7.