Electron transport in HBr adsorbed boron doped carbon nanotube

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• 作者：Reena Srivastava^a ; ^b ; ^{reenasri.chem@gmail.com} ; Md. Shahzad Khan^b ; Sadhna Shrivastava^a ; Anurag Srivastava^b
• 关键词：Sensor ; Carbon nanotube ; Halide ; DFT ; Electronic structure ; Charge transfer
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：199-205
• 全文大小：2941 K
• 卷排序：667

文摘

Boron doped carbon nanotube has been analyzed as HBr gas sensor. DFT based ATK-VNL and Gaussian approach has been used to verify the sensing. B-CNT shows lowering of bandgap, both in terms of molecular orbital and bandstructure. HBr sensitivity on CNT and B-CNT results different conductance behavior. Mulliken population and NBO analysis confirms the charge transfer.