研究目的
Investigating the radially resolved electronic structure and charge carrier transport in silicon nanowires to understand the spatial variation of electronic properties and their implications for applications in sensors and field-effect transistors.
研究成果
The study demonstrates that the electronic structure of silicon nanowires shows a strong radial dependency, with carriers preferably transmitted in the center. Bulk properties become significant at a diameter of about 5 nm. Transmission pathways reveal differences between electron and hole transport and dependence on crystal orientation. These findings have implications for the design of silicon nanowire-based devices.
研究不足
The study does not consider the explicit influence of oxide shells on the electronic structure of silicon nanowires, which is computationally expensive. The results are based on hydrogen passivation, and the influence of different passivation species or faceting is not extensively explored.
1:Experimental Design and Method Selection:
Density functional theory (DFT) is employed to study the electronic structure of silicon nanowires with different diameters and crystal orientations. The meta generalized gradient approximation (mGGA) potential by Tran and Blaha is used to obtain the correct band gap.
2:Sample Selection and Data Sources:
Silicon nanowires with <110> and <100> crystal orientations and diameters ranging from
3:9 nm to 9 nm are studied. All dangling bonds are passivated with hydrogen atoms. List of Experimental Equipment and Materials:
Atomistix ToolKit
4:1 is used for DFT calculations. A double zeta polarized basis set is chosen, and the Brillouin zone is sampled by 1x1x51 grid points. Experimental Procedures and Operational Workflow:
The density of states is computed and projected onto individual orbitals of the silicon atoms. Concentric shells with a thickness of
5:25 nm each are defined to achieve radial resolution. Data Analysis Methods:
The density of states is smoothed using a Gaussian distribution with a standard deviation of 0.1 eV to extract band edge locations. Transmission pathways are calculated to visualize current transport with atomic resolution.
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