论文标题

简单的线性响应模型,用于预测二维垂直异质结构的能量带对齐

Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructure

论文作者

Azadani, Javad G., Lee, Seungjun, Kim, Hyeong-Ryul, Alsalman, Hussain, Kwon, Young-Kyun, Tersoff, Jerry, Low, Tony

论文摘要

Anderson和Midgap模型通常用于半导体异缘的研究,但是对于Van der Waals(VDW)垂直异质结构,它们仅显示出非常有限的成功。我们将组IV单钙化物垂直异质结构作为原型系统,我们提出了一个线性响应模型,并比较了这些模型在预测密度功能理论(DFT)频带比对,带类型和带盖的有效性。我们表明,DFT频段对齐是最好通过线性响应模型预测的,该模型介于Anderson和Midgap模型之间。我们提出的模型可以以接口偶极$α\ times(e_ {m2} -e_ {m1})$为特征,其中线性响应系数$ a $ = 0和1分别对应于Anderson和MidGap模型,$ e_ {M} $是单层的Midgap Enctioner,可以是一个有效的电动机。对于IV组单钙化物质,我们表明$α$ = 0.34最佳捕获VDW异质结构的DFT带对齐,我们讨论了考虑菌株和带杂交等其他效果的线性响应模型的可行性,并通过该模型的应用来预测实验频段平衡。

The Anderson and midgap models are often used in the study of semiconductor heterojunctions, but for van der Waals (vdW) vertical heterostructures they have shown only very limited success. Using the group-IV monochalcogenide vertical heterostructures as a prototypical system, we propose a linear response model and compare the effectiveness of these models in predicting density functional theory (DFT) band alignments, band types and bandgaps. We show that the DFT band alignment is best predicted by the linear response model, which falls in between the Anderson and midgap models. Our proposed model can be characterized by an interface dipole $α\times(E_{m2}-E_{m1})$, where the linear response coefficient $α$ = 0 and 1 corresponds to the Anderson and midgap model respectively, and $E_{m}$ is the midgap energy of the monolayer, which can be viewed as an effective electronegativity. For group-IV monochalcogenides, we show that $α$ = 0.34 best captures the DFT band alignment of the vdW heterostructure, and we discuss the viability of the linear response model considering other effects such as strains and band hybridization, and conclude with an application of the model to predict experimental band alignments.

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