Insight into the role of nitrogen in the phase-change material Sb. (28th August 2019)

• Record Type: Journal Article
• Authors: Sun, Yuemei; Yu, Chengtao; Zhu, Xiaoqin; Zou, Hua; Hu, Yifeng; Pei, Mingxu; Zhai, Liangjun; Sui, Yongxing; Wu, Weihua; Song, Zhitang
• Is Part Of: Journal of physics. Volume 52:Number 45(2019)
• Publication Date: 2019-08-28
• Subjects: phase-change materials -- Sb material -- nitrogen-doping -- AIMD simulations; Physics -- Periodicals; 530
• DOI: 10.1088/1361-6463/ab38cd
• Languages: English
• ISSNs: 0022-3727

Abstract

Abstract: The influence of nitrogen dopant on the structure of the phase-change material Sb has been investigated by ab initio molecular dynamics simulations. The doped N exist as SbN complex in amorphous phase and would not enter into the rhombohedra phase of crystalline Sb. During crystallization of the amorphous phase, no N2 molecule is formed and part of the N–Sb bonds are broken to release Sb atoms which contribute to growth of crystal nuclei by forming more Sb–Sb bonds. Remaining N–Sb bonds would segregate at the grain boundaries and retard growth of crystal nuclei.