Revisiting semiconductor band gaps through structural motifs: An Ising model perspective
Revisiting semiconductor band gaps through structural motifs: An Ising model perspective
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DOI：
10.1103/physrevb.102.115202
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发表时间：
2020-09-08
影响因子：
3.7
通讯作者：
Reeves, Roger J.
中科院分区：
文献类型：
--
作者：
Makin, Robert A.;York, Krystal;Reeves, Roger J.
我们提出了半导体带隙能量在结构基序方面的另一种观点，通过伊辛模型的透镜作为量化相应晶格有序程度的手段。首先通过实验证明了该模型的有效性，ZnSnN2是一种典型的三元异价半导体，其中阳离子无序性的变化使得带隙可以从高于其平衡相值的位置，经过零，调整到与反向带相对应的负值。然后将该模型应用于二元化合物InN， GaN和ZnO，其中阴离子-阳离子对位缺陷形成结构基序的基础，并且我们提出的实验证据表明，这些材料也可以进行相同范围的带隙调谐。采用三自旋波茨模型对InxGa1-xN合金进行了处理。Ising模型也适用于元素半导体，并用于解释硅和纳米多孔石墨烯在基于空位的结构基序背景下的广泛报道值。
We present an alternative perspective on semiconductor band-gap energies in terms of structural motifs, viewed through the lens of an Ising model as a means of quantifying the corresponding degree of lattice ordering. The validity of the model is demonstrated experimentally first through ZnSnN2 as an archetype ternary heterovalent semiconductor, in which variation of cation disorder enables the band gap to be tuned from above its equilibrium phase value, through zero, to negative values which correspond to inverted bands. The model is then applied to example binary compounds InN, GaN, and ZnO where anion-cation antisite defects form the basis for structural motifs, and we present experimental evidence that the same range of band-gap tuning is also possible for such materials. The case of alloys is treated by applying a three-spin Potts model to InxGa1-xN. The Ising model also applies to elemental semiconductors, and is used to explain the wide range of reported values for silicon and nanoporous graphene in the context of vacancy-based structural motifs.