Abstract
In order to obtain a detailed understanding of the modulation of electronic properties in nanoporous Si (np-Si) nanowires with containing ordered, nanometer-sized cylindrical pores, we propose a theoretical method to clarify the band shift and associated with the dielectric modification determined by the geometrical parameters, including nanowire diameter, pore size, pore spacing and porosity, in terms of size-dependent surface energy and atomic-bond-relaxation correlation mechanism. Our results reveal that the self-equilibrium strain induced by the atoms located at inner and outer surfaces with high ratio of under-coordinated atoms as well as elastic interaction among pores in np-Si nanowires play the dominant role in the bandgap shift and dielectric depression. The tunable electronic properties of np-Si nanowires with negative curvature make them attractive for nanoelectronic and optoelectronic devices.
Highlights
Nanoporous Si nanowires with negative curvature is one of the most important semiconductors that are used in many applications related to sensors, photovoltaic cells and dielectric materials[1]
In spite of a number of attempts had been devoted to the understanding of dielectric properties of nanoporous Si (np-Si), the physical mechanism on the geometry-dependent band shift and dielectric modification in np-Si nanowires has not been clear
We conduct a comprehensive investigation of the joint effect of pore size, spacing and porosity as well as the elastic interaction among pores on the band shift and dielectric change of np-Si nanowires based on size-dependent surface energy and atomic-bond-relaxation correlation mechanism
Summary
Nanoporous Si (np-Si) nanowires with negative curvature is one of the most important semiconductors that are used in many applications related to sensors, photovoltaic cells and dielectric materials[1]. The geometrical factors, including pore size, spacing and porosity, as well as the elastic interaction among nanopores, dependence of dielectric properties have not yet been taken into account from the perspective of atomistic origin.
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