Silicite: The layered allotrope of silicon

Seymur Cahangirov; V. Ongun OEzcelik; Angel Rubio; Salim Ciraci

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Silicite: The layered allotrope of silicon

机译：硅质岩：硅的层状同素异形体

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Based on first-principles calculations, we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon crystal, they have wider indirect band gaps but also increased absorption in the visible range making them more interesting for photovoltaic applications. These stable phases consist of intriguing stacking of dumbbell patterned silicene layers having trigonal structure with 3~(1/2) × 3~(1/2) periodicity of silicene and have cohesive energies smaller but comparable to that of the cubic diamond silicon. Our findings also provide atomic scale mechanisms for the growth of multilayer silicene as well as silicites.

机译：基于第一性原理计算，我们预测了硅的两个新的热力学稳定的层状相，称为硅酸盐，它们在电子和结构特性上表现出强的方向性。与硅晶体相比，它们具有更宽的间接带隙，但在可见光范围内的吸收也有所增加，这使其在光伏应用中变得更加有趣。这些稳定相包括具有三角形结构，具有3〜（1/2）×3〜（1/2）硅周期的三角形结构的哑铃状图案硅层的有趣堆叠，其内聚能较小，但可与立方金刚石硅相媲美。我们的发现还为多层硅以及硅铁矿的生长提供了原子尺度的机理。

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来源
《Physical review》 |2014年第8期|085426.1-085426.5|共5页
作者
Seymur Cahangirov; V. Ongun OEzcelik; Angel Rubio; Salim Ciraci;
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作者单位

Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Fisica de Materiales, Universidad del Pais Vasco, CSIC-UPV/EHU-MPC and DIPC, Avenida de Tolosa 72, E-20018 San Sebastian, Spain;

UNAM-National Nanotechnology Research Center, Bilkent University, 06800 Ankara, Turkey,Institute of Materials Science and Nanotechnology, Bilkent University, Ankara 06800, Turkey;

Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de Fisica de Materiales, Universidad del Pais Vasco, CSIC-UPV/EHU-MPC and DIPC, Avenida de Tolosa 72, E-20018 San Sebastian, Spain;

Department of Physics, Bilkent University, Ankara 06800, Turkey;

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正文语种 eng
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multilayers; Ⅲ-Ⅴ semiconductors; Ⅱ-Ⅵ semiconductors;

机译：多层Ⅲ-Ⅴ族半导体;Ⅱ-Ⅵ半导体;

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机译：硅质岩：硅的层状同素异形体
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Silicite: The layered allotrope of silicon

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