Direct bandgap transformation in silicon and germanium nanowires and the effect of oxygen doping

IF 2.5 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Computational Electronics Pub Date : 2025-06-16 DOI:10.1007/s10825-025-02366-7

Haoze Wang, Zhongmei Huang, Yinlian Li, Weiqi Huang, Shi-Rong Liu

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Abstract

We present a computational study on the band structures of silicon (Si) nanowires grown along th [001] direction and germanium (Ge) nanowires grown along the [111]_ᅩ (perpendicular to [111] direction), in which various diameters of nanowires and oxygen (O) doping bonds on the surface are considered. The calculation results show that a direct band gap can be obtained on the Si [001] nanowires or the Ge [111]_ᅩ nanowires, which is attributed to the conduction band valley shifting from X to Γ point for Si [001] nanowires and shifting from L to Γ point for Ge [111]_ᅩ nanowires. In the calculation investigation, the quantum confinement (QC) effect and the Heisenberg principle related to ⊿k ~ 1/⊿x on the quantum nanowires are explored for transforming from indirect bandgap to direct bandgap. Surprisingly, the electron localized states are built from Si = O double bond and Si–O–Si bridge bond on nanowire surface at conduction band valley, in which the three energy levels’ system is built for lasing, including the opening states due to the QC effect on nanowire structures as pumping levels and the electron localized states originated from impurities on surface as emission with lasing levels. The mechanism and the model of the direct bandgap transformation for emission with lasing are built in Si and Ge nanowires doped with oxygen. These interesting results have a good application in optoelectronics devices and large-scale integration.

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硅锗纳米线的直接带隙转变及氧掺杂的影响

我们对沿[001]方向生长的硅（Si）纳米线和沿[111]方向（垂直于[111]方向）生长的锗（Ge）纳米线的能带结构进行了计算研究，其中考虑了不同直径的纳米线和表面氧(O)掺杂键。计算结果表明，在Si[001]纳米线或Ge[111]纳米线上可以直接获得带隙，这是由于Si[001]纳米线的导带谷从X点移动到Γ点，Ge[111]纳米线的导带谷从L点移动到Γ点。在计算研究中，探讨了量子纳米线上的量子约束效应（QC）和与⊿k ~ 1/⊿x相关的海森堡原理，使量子纳米线从间接带隙转变为直接带隙。令人惊讶的是，在传导带谷纳米线表面的Si = O双键和Si - O - Si桥键建立了电子局域态，其中建立了三个能级的激光系统，其中由于QC效应对纳米线结构的开放态作为泵浦能级，来自表面杂质的电子局域态作为激光能级发射。在掺氧的硅和锗纳米线中建立了激光发射直接带隙转变的机理和模型。这些有趣的结果在光电器件和大规模集成方面有很好的应用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.