中国物理B ›› 2018, Vol. 27 ›› Issue (3): 37102-037102.doi: 10.1088/1674-1056/27/3/037102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles investigations of proton generation in α-quartz

Yunliang Yue(乐云亮), Yu Song(宋宇), Xu Zuo(左旭)   

  1. 1 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China;
    2 Microsystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu 610200, China;
    3 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621999, China;
    4 Municipal Key Laboratory of Photo-electronic Thin Film Devices and Technology, Nankai University, Tianjin 300071, China
  • 收稿日期:2017-10-19 修回日期:2017-12-07 出版日期:2018-03-05 发布日期:2018-03-05
  • 通讯作者: Xu Zuo E-mail:xzuo@nankai.edu.cn
  • 基金资助:

    Project supported by the Science Challenge Project, China (Grant No. TZ2016003-1-105), CAEP Microsystem and THz Science and Technology Foundation, China (Grant No. CAEPMT201501), the National Natural Science Foundation China (Grant No. NSFC 11404300), and the National Basic Research Program of China (Grant No. 2011CB606405).

First-principles investigations of proton generation in α-quartz

Yunliang Yue(乐云亮)1, Yu Song(宋宇)2,3, Xu Zuo(左旭)1,4   

  1. 1 College of Electronic Information and Optical Engineering, Nankai University, Tianjin 300071, China;
    2 Microsystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu 610200, China;
    3 Institute of Electronic Engineering, China Academy of Engineering Physics, Mianyang 621999, China;
    4 Municipal Key Laboratory of Photo-electronic Thin Film Devices and Technology, Nankai University, Tianjin 300071, China
  • Received:2017-10-19 Revised:2017-12-07 Online:2018-03-05 Published:2018-03-05
  • Contact: Xu Zuo E-mail:xzuo@nankai.edu.cn
  • Supported by:

    Project supported by the Science Challenge Project, China (Grant No. TZ2016003-1-105), CAEP Microsystem and THz Science and Technology Foundation, China (Grant No. CAEPMT201501), the National Natural Science Foundation China (Grant No. NSFC 11404300), and the National Basic Research Program of China (Grant No. 2011CB606405).

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摘要：

Proton plays a key role in the interface-trap formation that is one of the primary reliability concerns, thus learning how it behaves is key to understand the radiation response of microelectronic devices. The first-principles calculations have been applied to explore the defects and their reactions associated with the proton release in α -quartz, the well-known crystalline isomer of amorphous silica. When a high concentration of molecular hydrogen (H2) is present, the proton generation can be enhanced by cracking the H2 molecules at the positively charged oxygen vacancies in dimer configuration. If the concentration of molecular hydrogen is low, the proton generation mainly depends on the proton dissociation of the doubly-hydrogenated defects. In particular, a fully passivated E'2 center can dissociate to release a proton barrierlessly by structure relaxation once trapping a hole. This research provides a microscopic insight into the proton release in silicon dioxide, the critical step associated with the interface-trap formation under radiation in microelectronic devices.

关键词: first-principles calculation, interface trap, proton, silicon dioxide

Abstract:

Proton plays a key role in the interface-trap formation that is one of the primary reliability concerns, thus learning how it behaves is key to understand the radiation response of microelectronic devices. The first-principles calculations have been applied to explore the defects and their reactions associated with the proton release in α -quartz, the well-known crystalline isomer of amorphous silica. When a high concentration of molecular hydrogen (H2) is present, the proton generation can be enhanced by cracking the H2 molecules at the positively charged oxygen vacancies in dimer configuration. If the concentration of molecular hydrogen is low, the proton generation mainly depends on the proton dissociation of the doubly-hydrogenated defects. In particular, a fully passivated E'2 center can dissociate to release a proton barrierlessly by structure relaxation once trapping a hole. This research provides a microscopic insight into the proton release in silicon dioxide, the critical step associated with the interface-trap formation under radiation in microelectronic devices.

Key words: first-principles calculation, interface trap, proton, silicon dioxide

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.20.-b (Electron density of states and band structure of crystalline solids) 61.72.Bb (Theories and models of crystal defects) 61.80.Az (Theory and models of radiation effects)