scholarly journals Electron Delocalization on the Silicon Nanoparticles Surface

2022 ◽  
Vol 2155 (1) ◽  
pp. 012003
Author(s):  
A P Mukhtarov ◽  
S K Mukhtarova ◽  
SA Usmanova
Keyword(s):  
Electronic Structure ◽  
Relative Position ◽  
Density Functional ◽  
Silicon Nanoparticles ◽  
Functional Approach ◽  
Electron Delocalization ◽  
Stable Form ◽  
Surface Geometry ◽  
Dual Nature ◽  
Silicon Nanotubes

Abstract The specific properties of tubular and fullerenlike silicon nanoparticles depend on theirs electronic structure, which is directly related to the surface geometry. Using density functional approach, a novel dual nature of the surface structure of silicon nanotubes which depends on the type of nanotube have been revevaled. The rippled form of the surface has shown to be a favorable one for (n, n) type structure and the most stable form for (n, 0) Si NT is the nanotube with a smooth-walled graphene-like surface. The phenomenon is explained by the relative position of the non-hybridized p orbitals on the surface.

The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach

2019 ◽  
Vol 7 (25) ◽  
pp. 7664-7671 ◽  
Author(s):  
Enamullah Enamullah ◽  
Pil-Ryung Cha
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Transport Theory ◽  
Mechanical Stability ◽  
Functional Approach ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
P Type

In the combined framework of density functional and Boltzmann transport theory, we have systematically studied the electronic structure, mechanical stability and thermoelectric properties of the semiconducting quaternary Heusler alloy, CoFeTiAl.

The Optical Properties of Doped Silicon Nanotubes

2014 ◽  
Vol 722 ◽  
pp. 14-17 ◽  
Author(s):  
Chun Ya Luo ◽  
Zhi Gao Lan ◽  
Jie Feng ◽  
Ming Zhe Hu ◽  
Zhen Xun Fu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Blue Shift ◽  
Uv Detector ◽  
Impurity Composition ◽  
Optical Detectors ◽  
Silicon Nanotubes ◽  
Optical Absorption Peak ◽  
Doped Silicon

We perform the first-principles calculations within the framework of density functional theory to determine the electronic structure and optical properties of P-doped and B-doped silicon nanotubes. The results indicate that the electronic structure and optical properties of P-doped and B-doped silicon nanotubes are sensitive to the impurity composition. In particular, when doped with P or B, obviously the band gap decreases and the conductivity enhanced, the P-doped and B-doped silicon nanotubes displays a closer band structure and the unit cell volume of doped silicon nanotubes increased than before doping, the change depends on the doping charge and Si-Si bond length dSi-Si. Moreover, the dielectric constant decreases and increased when doped P and B, the optical absorption peak obviously has a blue shift and red shift respectively. The calculated results provide important theoretical guidance for the applications of Uv detector and the solar cell in optical detectors.

Sign in / Sign up

Export Citation Format

Share Document