کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714259 | 1025578 | 2012 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles modeling of boron-doped carbon nanotube sensors
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We investigated the interactions between two different geometrical configurations of single-walled carbon nanotubes and boron atoms using first-principle calculations within the framework of the density functional theory. With the aid of ab initio calculations, we introduced a new type of toxic gas sensor that can detect the presence of CO, NO and H2 molecules. We proved that the dopant concentration on the surface of the nanotube plays a crucial role in the sensitivity of this device. Furthermore, we showed that small concentrations of dopants can modify the transport and electronic properties of the single-walled carbon nanotube and can lend metallic properties to the nanotube. Band-gap narrowing occurs when the nanotube is doped with boron atoms. The emerged new energy level near the Fermi level upon boron doping clearly indicates the coupling between the p orbital of the boron atom and the large p bond of the carbon nanotube. We also predicted a weak hybridization between the boron atoms and the nanotube for the valence-band edge states; this weak coupling leads to conducting states around the band gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 6, 15 March 2012, Pages 966-970
Journal: Physica B: Condensed Matter - Volume 407, Issue 6, 15 March 2012, Pages 966-970
نویسندگان
Jamal A. Talla,