Stabilities, Electronic and Optical Properties of SnSe2(1–x)S2x Alloys: A First-Principles Study,The Journal of Physical Chemistry C

当前位置： X-MOL 学术 › J. Phys. Chem. C › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Stabilities, Electronic and Optical Properties of SnSe2(1–x)S2x Alloys: A First-Principles Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-03-04 00:00:00 , DOI: 10.1021/acs.jpcc.6b00794
Yucheng Huang ₁ , Xi Chen ₁ , Danmei Zhou ₁ , Hai Liu ₁ , Chan Wang ₁ , Jinyan Du ₁ , Lixin Ning ₁ , Sufan Wang ₁

Affiliation

First-principles investigations are performed on the stabilities and electronic and optical properties of SnSe_2(1–x)S_2x (x = 0.0625, 0.25, 0.5, 0.625, 0.8125, and 1.0) monolayer alloys by using density functional theory calculations. It is found that, above a critical temperature of 702 K, the mixing of SnSe₂ and SnS₂ is likely to form random alloys. The calculated negative substitution energy of S at the Se site of SnSe₂ suggests an alternative strategy for the synthesis of the alloys, i.e., by the substitution of S for Se in SnSe₂ monolayers. It is also shown that, due to the lattice mismatch and the pronounced charge transfer between SnSe₂ and SnS₂, the band-gap values of the alloys deviate strongly from the concentration-averaged values of the constituents. Moreover, the dielectric functions of the alloys are determined to be anisotropic, with optical properties along the xy plane being more susceptible to the S content than those along the z direction, and the alloying enhances the absorption strength in the visible spectral region. We hope that these insights will be useful for future applications of SnSe_2(1–x)S_2x alloys.

中文翻译：

SnSe _{2（1– x）} S _{2 x}合金的稳定性，电学和光学性质：第一性原理研究

使用密度泛函理论计算，对SnSe _{2（1- x）} S _{2 x}（x = 0.0625、0.25、0.5、0.625、0.8125和1.0）单层合金的稳定性以及电子和光学性质进行了第一性原理研究。已经发现，在702 K的临界温度以上，SnSe ₂和SnS ₂的混合很可能形成无规合金。计算得出的在SnSe ₂的Se位点处S的负取代能表明了合金合成的另一种策略，即通过在SnSe ₂中用S取代Se单层。还显示出，由于晶格失配和SnSe ₂和SnS ₂之间的明显电荷转移，合金的带隙值大大偏离了成分的浓度平均值。此外，合金的介电函数被确定为各向异性的，沿着xy平面的光学特性比沿着z方向的光学特性更容易受到S含量的影响，合金化增强了可见光谱区域的吸收强度。我们希望这些见解将对SnSe _{2（1- x）} S _{2 x}合金的未来应用有用。

更新日期：2016-03-04

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南