The inverse hand-structure problem of finding an atomic configuration with given electronic properties
The inverse hand-structure problem of finding an atomic configuration with given electronic properties
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DOI：
10.1038/46995
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发表时间：
1999-11-04
期刊：
影响因子：
64.8
通讯作者：
Zunger, A
中科院分区：
文献类型：
--
作者：
Franceschetti, A;Zunger, A
现代晶体生长技术，如分子束外延或金属有机化学气相沉积，能够产生预定的晶体结构，有时甚至无视平衡，体热力学。这些技术开辟了探索不同原子排列的可能性，以寻找具有给定电子和光学性质的配置。不幸的是，可能的组合数量如此之多，电子性质对晶体结构的细节如此敏感，以至于简单的试错法（如组合合成中使用的方法）不太可能成功。在这里，我们描述了一种理论方法，解决了一个复杂的，多组分系统具有目标电子结构属性的原子配置的问题。作为一个例子，我们预测具有最大光学带隙的Al 0.25Ga 0.75As合金的构型是在[201]方向上取向的（GaAs）（2）（AlAs）（1）（GaAs）（4）（AlAs）（1）超晶格。
Modern crystal-growth techniques, such as molecular beam epitaxy or metal-organic chemical-vapour deposition, are capable of producing prescribed crystal structures, sometimes even in defiance of equilibrium, bulk thermodynamics. These techniques open up the possibility of exploring different atomic arrangements in search of a configuration that possesses given electronic and optical properties'. Unfortunately, the number of possible combinations is so vast, and the electronic properties are so sensitive to the details of the crystal structure, that simple trial-and-error methods (such as those used in combinatorial synthesis(2)) are unlikely to be successful. Here we describe a theoretical method that addresses the problem of finding the atomic configuration of a complex, multi-component system having a target electronic-structure property. As an example, we predict that the configuration of an Al0.25Ga0.75As alloy having the largest Optical bandgap is a (GaAs)(2)(AlAs)(1)(GaAs)(4)(AlAs)(1) superlattice oriented in the [201] direction.