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低损耗高Q值硅基纳米光波导谐振腔,是高灵敏探测器、生物传感器、光通讯器件等发展的关键。而波导表面粗糙度会造成较大的光传输损耗,是制约硅基纳米光波导谐振腔Q值提高的一个重要因素。降低硅基纳米光波导表面粗糙度已成为光波导器件发展的一个关键问题,氢退火工艺是当前改善波导表面粗糙度的一种关键技术。基于表面硅氢键流密度理论,利用Materials Studio软件模拟氢退火光滑化处理过程中硅与氢之间的反应,搜索反应过渡态,探究硅氢键、温度等因素对反应的影响。结果表明:在高温氢退火氛围下,波导表面硅原子与氢原子之间能够形成硅氢键,且温度越高,在硅氢键作用下表面硅原子迁移速率越快,表面由高能态向低能态过渡,表面光滑化效果越明显。
Low loss, high Q-value silicon-based nano-waveguide optical cavity, is the key to the development of highly sensitive detectors, biosensors, optical communication devices. The roughness of the waveguide surface will cause greater optical transmission loss, which is an important factor that restricts the Q value of the resonator of the silicon-based nanometer optical waveguide. Reducing the surface roughness of Si-based nano-waveguides has become a key issue in the development of optical waveguide devices. Hydrogen annealing is one of the key technologies to improve the surface roughness of waveguides. Based on the surface silicon hydrogen bond flow density theory, Materials Studio software was used to simulate the reaction between silicon and hydrogen in the hydrogen annealing and smoothing process. The reaction transition state was searched to investigate the influence of silicon hydrogen bond and temperature on the reaction. The results show that under high temperature hydrogen annealing atmosphere, silicon hydrogen bonds can be formed between the silicon atoms and hydrogen atoms on the surface of the waveguide, and the higher the temperature, the faster the silicon atom migration rate under the silicon hydrogen bonding and the high energy state to low energy State transition, the effect of surface smoothing the more obvious.