在 Sr-Pb-S 系统中,理论预测和实验证实了不寻常的三元有序半导体化合物
Shiqiang Hao1, Li-Dong Zhao, Chang-Qiang Chen
1Department of Materials Science & Engineering, and ‡Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.
Journal of the American Chemical Society
|January 9, 2014
概括
在CaPbS中有利于相分离,但在SrPbS系统中存在稳定,有序的三元化合物,如SrPb3S4. 这项研究结合了理论和实验,以了解复杂的半导体合金相位关系.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 三级半导体合金经常表现出复杂的相位行为,包括相位分离.
- 了解相位关系对于设计具有所需性质的新材料至关重要.
研究的目的:
- 为了研究在Ca (x) Pb (x) S和Sr (x) Pb (x) S系统中的相位分离和排序的热力学.
- 预测和实验验证稳定的有序三元化合物的存在.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 集群扩张 (CE) 方法.
- 蒙特卡洛 (MC) 的模拟.
- 传输电子显微镜 (TEM). 传输电子显微镜.
- 带间距测量. 带间距测量.
主要成果:
- 在PbS-CaS系统中,散装相隔是热力学上首选的.
- 稳定,有序的三元化合物 (SrPb3S4,SrPbS2,Sr3PbS4) 在PbS-SrS系统中得到预测.
- 实验验证证了这些新型有序相的稳定性.
结论:
- 与PbS-CaS系统不同的是,PbS-SrS系统表现出稳定的有序相.
- 一种结合理论和实验的方法是有效的研究多组分石灰系统.
- 这项工作为在复杂合金中发现新的有序化合物开辟了道路.
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