Studying the effects of the configuration of doped Al atoms on the conductive properties of boron nitride nanotube using density functional theory

详细信息    查看全文

• 作者：Zahra Tavangar^a ; ^b ; ^{z.tavangar@kashanu.ac.ir} ; Masood Hamadanian^a ; ^b ; Hadi Basharnavaz^a
• 关键词：2× ; Al doped boron nitride nanotube ; Configuration ; Electronic properties ; Density functional theory ; Fermi energy level
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：669
• 期：Complete
• 页码：29-37
• 全文大小：2737 K
• 卷排序：669

文摘

Study of electronic properties of Al double doped BNNTs using DFT in solid state. Study of effects of two doped Al atoms’ configuration on BNNT’s electronic properties. The doping of two Al in BNNT decreases the band gap. By increasing the Al atoms’ distance, the lowdin charge of the BNNT atoms reduces. A bulge is seen in electron charge density on the N and B atoms close to Al atoms.