Universal behavior of the band gap as a function of the atomic mean-square displacement in laser-excited silicon

IF 2.3 Q2 OPTICS
B. Bauerhenne, Martin E. Garcia
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引用次数: 1

Abstract

Abstract We performed systematic ab-initio molecular dynamics (MD) simulations of fs-laser-excited silicon (Si) using the Te-dependent density functional theory (DFT). We considered the case in which the potential energy surface (PES) is strongly modified by the laser excitation, so that nonthermal melting occurs. We analyzed the correlation between the time dependence of electronic properties like the band gap and the laser-induced atomic motion. Surprisingly, we found that the indirect electronic band gap decreases as a universal function of the atomic mean-square displacement (MSD) almost independently of the electronic temperature (laser fluence) and that the dependence is linear for a wide range of MSDs. We also found that a universal dependence is also present when analyzing the band gap as a function of the relative Bragg peak intensities, which can be directly measured in experiments.
激光激发硅中带隙随原子均方位移的普遍行为
利用te依赖密度泛函理论(DFT)对fs激光激发硅(Si)进行了系统的从头算分子动力学(MD)模拟。我们考虑了势能面(PES)被激光激发强烈改变,从而发生非热熔化的情况。我们分析了带隙等电子性质的时间依赖性与激光诱导原子运动之间的关系。令人惊讶的是,我们发现间接电子带隙作为原子均方位移(MSD)的普遍函数而减小,几乎与电子温度(激光通量)无关,并且对很大范围的MSD的依赖是线性的。我们还发现,当分析带隙作为相对布拉格峰强度的函数时,也存在普遍的依赖关系,可以在实验中直接测量。
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来源期刊
CiteScore
4.40
自引率
0.00%
发文量
23
期刊介绍: Advanced Optical Technologies is a strictly peer-reviewed scientific journal. The major aim of Advanced Optical Technologies is to publish recent progress in the fields of optical design, optical engineering, and optical manufacturing. Advanced Optical Technologies has a main focus on applied research and addresses scientists as well as experts in industrial research and development. Advanced Optical Technologies partners with the European Optical Society (EOS). All its 4.500+ members have free online access to the journal through their EOS member account. Topics: Optical design, Lithography, Opto-mechanical engineering, Illumination and lighting technology, Precision fabrication, Image sensor devices, Optical materials (polymer based, inorganic, crystalline/amorphous), Optical instruments in life science (biology, medicine, laboratories), Optical metrology, Optics in aerospace/defense, Simulation, interdisciplinary, Optics for astronomy, Standards, Consumer optics, Optical coatings.
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