Papers by Keyword: Silicon Nanotube

Abstract: We systematically investigated the structural stability and electronic properties of silicene-like nanotubes by potassium atoms encapsulated using density functional theory. The calculations show that all the structures of KnSi8(n+1) (n=2-12) nanowires are stable, the structural stable is proportional to the lengths of the nanowires. Electronic population analysis shows that K atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to K atoms. Because the peaks of d levels in DOS are contribution from the 3d hybridization levels of K and Si atoms, the magnetic moments derived from the orbitals hybridization. Maybe these kinds of nanowires will play an important role in spintronics and nanoelectronics.

Abstract: The structural stability and electronic properties of silicene-like nanotubes by metal atoms encapsulated were studied by first-principles. The calculations demonstrate that all the structures of nanotubes are stable, expect beryllium doped. Some nanotubes are semiconductor with small value of band gap while others are conductor, because the interaction and hybridizations decrease the band gap. Our electronic structure analysis shows that metal atoms gain electrons and Si atoms lose electrons as a whole, some electrons transferred from Si to metal atoms. We hope that our calculations will provide help to further experimental studies.

Abstract: Based on the assumption that sp3 hybridization is more stable in bulk silicon, this study is a step forward in understanding the structures and mechanical properties of silicon nanotubes (SiNT). Using the well tested form of Tersoff potential we have calculated cohesive energy and other parameters for SiNT of various diameters and chiralities. Using this potential, the results obtained for bulk silicon are satisfactory, so we expect that the same potential would work well with SiNT as well. We calculated Young’ modulus and shear modulus for SiNT. Young’s modulus lies in the range of 100- 200 GPa which is about 10-20 times lower than CNT and shear modulus lies between 200-300 GPa. This work shall motivate further theoretical and experimental work in the field of nanostructures.