Yu W B, Ouyang G
Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Synergetic Innovation Center for Quantum Effects and Applications (SICQEA), Hunan Normal University, Changsha, 410081, China.
Sci Rep. 2017 Oct 31;7(1):14456. doi: 10.1038/s41598-017-14647-8.
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.
为了深入了解含有有序纳米级圆柱孔的纳米多孔硅（np-Si）纳米线中电子性质的调制，我们提出了一种理论方法，以基于尺寸依赖表面能和原子键弛豫相关机制，阐明由几何参数（包括纳米线直径、孔径、孔间距和孔隙率）决定的能带移动及相关的介电改性。我们的结果表明，np-Si纳米线中内表面和外表面具有高比例低配位原子所诱导的自平衡应变以及孔之间的弹性相互作用，在带隙移动和介电抑制中起主导作用。具有负曲率的np-Si纳米线的可调电子性质使其对纳米电子和光电器件具有吸引力。
