First-principle study on the X (X=N, P, As, Sb) doped (9.0) single-walled SiC nanotubes

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• 作者：Jianfeng Dai^a ; ^b ; ^{jfdai1963@sohu.com" class="auth_mail} ; Dacheng Chen^b ; Qiang Li^c
• 关键词：Structural ; Electronic properties ; n-type semiconductor ; p-type semiconductor ; Density functional theory ; Partial densities of states
• 刊名：Physica B
• 出版年：15 August 2014
• 年：2014
• 卷：447
• 期：Complete
• 页码：56-61
• 全文大小：6968 K

文摘

The structural and electronic properties of N, P, As and Sb doped (9.0) single-walled SiC nanotubes (SWSiCNTs) are investigated by the first-principle theory. The calculated results indicated that one P, As or Sb atom substituted for one C atom, which could be considered as n-type semiconductors. When one N, P, As or Sb replace one Si atom, the model shows the character of semi-metallic, n-type semiconductor, p-type semiconductor respectively. These results indicated that with the addition of atomic radius and reduction of electronegativity, dopant of VA elements will bring bizarre change of electronic properties. These results are expected to give valuable information in building nanoscale electronic devices.