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Electronic and transport properties of nitrogen and boron doped zigzag silicon carbide nanoribbons: First principle study
Solid State Communications ( IF 2.1 ) Pub Date : 2021-08-05 , DOI: 10.1016/j.ssc.2021.114476
Satyendra Singh Chauhan 1 , Premlata Narwariya 2 , A.K. Shrivasatava 2 , Pankaj Srivastava 3
Affiliation  

We have performed a theoretical ab-initio calculation for the stability and electronic properties of pristine as well as Boron and Nitrogen doped zigzag silicon carbide Nanoribbons (ZSiCNR). We observed that the boron and nitrogen atoms energetically prefer to be localized at the edges of the nanoribbons. However, boron preferentially substitutes at silicon site and nitrogen prefers to occupy carbon site. The energy calculation reveals that the nitrogen substitution is the most preferred configuration in terms of stability. The substitution of boron and nitrogen impurity atom transforms narrow band gap semiconductor to metallic systems at most of doping sites.



中文翻译:

氮和硼掺杂的锯齿形碳化硅纳米带的电子和输运特性:第一性原理研究

我们已经对原始以及硼和氮掺杂的锯齿形碳化硅纳米带 (ZSiCNR) 的稳定性和电子特性进行了理论从头计算。我们观察到硼和氮原子在能量上更喜欢位于纳米带的边缘。然而,硼优先取代硅位,氮优先占据碳位。能量计算表明,就稳定性而言,氮取代是最优选的配置。硼和氮杂质原子的取代在大多数掺杂位点将窄带隙半导体转变为金属体系。

更新日期:2021-08-17
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