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通过堆叠和电场对GeH/SiSb异质结构电子多功能性的第一性原理探索。

First-principles exploration of the electronic versatility of the GeH/SiSb heterostructure through stacking and electric fields.

作者信息

Sang Nguyen Xuan, Pham Khang D

机构信息

Atomic Molecular and Optical Physics Research Group, Institute for Advanced Study in Technology, Ton Duc Thang University Ho Chi Minh City Vietnam

Faculty of Electrical and Electronics Engineering, Ton Duc Thang University Ho Chi Minh City Vietnam.

出版信息

Nanoscale Adv. 2025 May 21. doi: 10.1039/d5na00251f.

DOI:10.1039/d5na00251f
PMID:40487305
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12138814/
Abstract

Designing heterostructures is crucial for developing advanced materials with tailored properties for specific applications. In this study, we explored the intrinsic properties, stability, and tunability of the GeH/SiSb heterostructure through various stacking patterns and the application of electric fields. Our findings confirm that combining GeH and SiSb monolayers creates a stable heterostructure, as evidenced by phononic spectrum analysis, AIMD simulations, and mechanical property evaluations. Depending on the stacking patterns, the heterostructure exhibits either type-I or type-II band alignments. Additionally, the application of electric fields effectively modulates the band gap, facilitates transitions between type-I and type-II alignments, and transforms the band gap from indirect to direct. These findings underscore the versatility of the GeH/SiSb heterostructure for next-generation optoelectronic devices, offering precise electronic property control to enhance device performance.

摘要

设计异质结构对于开发具有特定应用定制特性的先进材料至关重要。在本研究中，我们通过各种堆叠模式和电场应用，探索了GeH/SiSb异质结构的固有特性、稳定性和可调性。我们的研究结果证实，结合GeH和SiSb单层可形成稳定的异质结构，声子谱分析、AIMD模拟和力学性能评估证明了这一点。根据堆叠模式，异质结构表现出I型或II型能带排列。此外，电场的应用有效地调制了带隙，促进了I型和II型排列之间的转变，并将带隙从间接转变为直接。这些发现强调了GeH/SiSb异质结构在下一代光电器件中的多功能性，为提高器件性能提供了精确的电子特性控制。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3304/12186633/1d088f60ab8b/d5na00251f-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3304/12186633/e0fa969b2d9c/d5na00251f-f1.jpg
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