Large and realistic models of amorphous silicon

Igram Dale; Bhattarai Bishal; Biswas Parthapratim; Drabold D. A.

首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Large and realistic models of amorphous silicon

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Large and realistic models of amorphous silicon

机译：无定形硅的大型和现实模型

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Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed structural modeling algorithm known as force-enhanced atomic refinement (FEAR) provides results in agreement with experimental neutron and X-ray diffraction data while producing a total energy below conventional schemes. We also show that a large model ( similar to 500 atoms) and a complete basis is necessary to properly describe vibrational and thermal properties. We compute the density for a-Si, and compare with experimental results.

机译：分析非晶硅（A-Si）模型，用于结构，电子和振动特性。为该分析计算了几种各种尺寸的模型。结果表明，最近开发的结构建模算法称为力增强的原子细化（恐惧）提供了与实验中子和X射线衍射数据一致的结果，同时产生低于常规方案的总能量。我们还表明，需要大型模型（类似于500个原子）和完整的基础，以适当描述振动和热性能。我们计算A-Si的密度，并与实验结果进行比较。

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《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 |2018年第2018期|共6页
作者
Igram Dale; Bhattarai Bishal; Biswas Parthapratim; Drabold D. A.;
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作者单位

Ohio Univ Dept Phys &

Astron Condensed Matter &

Surface Sci Program CMSS Athens OH 45701 USA;

Ohio Univ Dept Phys &

Astron Condensed Matter &

Surface Sci Program CMSS Athens OH 45701 USA;

Univ Southern Mississippi Dept Phys &

Astron Hattiesburg MS 39406 USA;

Ohio Univ NQPI Dept Phys &

Astron Athens OH 45701 USA;

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正文语种 eng
中图分类非晶态和类晶态;
关键词
Ab initio; Reverse monte carlo; Inverse modeling; Amorphous silicon; Phonons; Specific heat;

机译：AB Initio;反向蒙特卡罗;反向建模;非晶硅;声子;特定的热量;

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1. Large and realistic models of amorphous silicon [J] . Igram Dale, Bhattarai Bishal, Biswas Parthapratim, Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites . 2018,第期

机译：无定形硅的大型和现实模型
2. Vibrational behavior of a realistic amorphous-silicon model [J] . Christie JK, Taraskin SN, Elliott SR Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites . 2007,第22a23期

机译：逼真的非晶硅模型的振动行为
3. Atomic vibrations in disordered systems: Comparison of disordered diamond lattices and a realistic amorphous silicon model [J] . J. K. Christie, S. N. Taraskin, S. R. Elliott Physica Status Solidi. C, Conferences and critical reviews . 2004,第11期

机译：无序系统中的原子振动：无序金刚石晶格与现实的非晶硅模型的比较
4. Modelling of realistic annealing behaviour of amorphous silicon photovoltaic devices [C] . Jiang Zhu, Martin Bliss, Thomas R. Betts, 9th photovoltaic science applications and technology conference . 2013

机译：非晶硅光伏器件的实际退火行为建模
5. Modeling of amorphous silicon/crystalline silicon heterojunction by commercial simulator. [D] . Ghosh, Kunal. 2008

机译：通过商用模拟器对非晶硅/晶体硅异质结进行建模。
6. Amorphous silicon dioxide nanoparticles modulate immune responses in a model of allergic contact dermatitis [O] . Brian C. Palmer, Samreen Jatana, Sarah J. Phelan-Dickinson, -1

机译：非晶态二氧化硅纳米颗粒调节过敏性接触性皮炎模型中的免疫反应
7. Large and realistic models of amorphous silicon [O] . Dale Igram, Bishal Bhattarai, Parthapratim Biswas, 2018

机译：无定形硅的大型和现实模型

Large and realistic models of amorphous silicon

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