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Atomic ordering in GeSn and SiSn advanced semiconductor alloys

Vitalij G. Deibuk ,  Yuriy G. Korolyuk 

Chernivtsi National University (ChNU), 2 Kotsubinsky Str., Chernivtsi 58012, Ukraine


The IV-IV semiconductor alloys have recently emerged as a possible candidate for the creation of non-polar, miscibility gaps semiconductor, with carrier mobility higher then those III-V and II-VI compounds. The GeSn and SiSn alloys is an important example of this semiconductor alloy, and understanding its phenomena is increasingly valuable as alloys become used in electronic devices today. Part of this understanding is the material’s atomic crystal structure, which is then the basis for the understanding other properties, such as the electronic band structure, defects, and surface growth morphologies.

In this work we report the theoretical study of atomic ordering in GeSn and SiSn semiconductor alloys. Our investigations were based on NVT molecular dynamic method with three-particle Tersoff’s potential of interactions with mirror-boundary conditions.

We calculated and analyzed the enthalpy of formation of ZB(zinc-blende)-ordered and RH(rhombohedral)-ordered Ge0.5Sn0.5 and Si0.5Sn0.5 alloys. The bond-length of Ge-Ge, Ge-Sn, Si-Si, Si-Sn and Sn-Sn bonds is calculated by using the radial-distribution functions. Also it was investigated the enthalpy of disordered Ge0.5Sn0.5 and Si0.5Sn0.5 alloys and compared with the ordered one and study of spontaneous atomic ordering. Our results are in a good agreement with recent experimental data.


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Presentation: poster at E-MRS Fall Meeting 2005, Symposium F, by Vitalij G. Deibuk
See On-line Journal of E-MRS Fall Meeting 2005

Submitted: 2005-04-13 11:35
Revised:   2009-06-07 00:44