First-principles investigations of proton generation in α-quartz

doi:10.1088/1674-1056/27/3/037102

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.

Keywords: first-principles calculation interface trap proton silicon dioxide

Received: 19 October 2017
Revised: 07 December 2017
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	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)

Fund:

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).

Corresponding Authors: Xu Zuo
E-mail: xzuo@nankai.edu.cn

Cite this article:

Yunliang Yue(乐云亮), Yu Song(宋宇), Xu Zuo(左旭) First-principles investigations of proton generation in α-quartz 2018 Chin. Phys. B 27 037102

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