arXiv 2302.002612023-02cond-mat.mtrl-sci

半导体异质结中原子环境与电子能带散射关系的双向学习

Bidirectional Learning of Relationships between Atomic Environments and Electronic Band Dispersion in Semiconductor Heterostructures

Ann and H.J. Smead Aerospace Engineering Sciences, University of Colorado Boulder（科罗拉多大学博尔德分校安恩和H.J.斯梅德航空航天工程科学系）

Artem K Pimachev, Sanghamitra Neogi

备注：: 15 pages, 7 figures

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AI总结：

本文提出一种双向学习方法，通过原子分辨光谱函数连接原子环境与电子能带散射，揭示异质结中不同原子环境的光谱特征，并为解释光谱数据和探索复杂半导体异质结的电子性质提供新途径。

摘要：

半导体异质结中的原子尺度变化，源于应变、界面和组分调制，强烈影响电子能带散射，但单独使用第一性原理方法难以探测和比较。本文介绍了一种双向学习方法，利用原子分辨的光谱函数作为信息密集的表示，将局部原子环境与电子能带散射联系起来。该方法使前向模型能够预测原子环境如何塑造电子能带，同时反向模型可直接从能带散射图像中推断出原子环境描述符，包括角分辨光电子能谱。应用于硅/锗超晶格和异质结时，该方法揭示了内层和界面原子环境如何产生不同的光谱特征。耦合的前向-反向框架通过从推断的描述符中重建电子能带结构，实现了自洽验证。通过将电子能带视为可分解、可学习的对象，本工作为解释光谱数据和在复杂半导体异质结中进行数据驱动的电子性质探索提供了物理指导的途径。

英文摘要：

Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods alone. Here, we introduce a bidirectional learning approach that links local atomic environments to electronic band dispersion using atomically resolved spectral functions as information-dense representations. This formulation enables a forward model that predicts how atomic environments shape electronic bands, and a reverse model that infers atomic-environment descriptors directly from band dispersion images, including angle-resolved photoemission spectra. Applied to silicon/germanium superlattices and heterostructures, the approach reveals how inner and interfacial atomic environments give rise to distinct spectral signatures. The coupled forward-reverse framework enables self-consistent validation by reconstructing electronic band structures from inferred descriptors. By treating electronic bands as decomposable, learnable objects, this work provides a physics-informed route for interpreting spectroscopic data and for data-driven exploration of electronic properties in complex semiconductor heterostructures.

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