| 引用本文格式: Ding Ke-Bing,Huang Xin,Yang Zhi-Hong. Optical Properties and Strain-Induced Type Transition of CrSSe/GeC Heterojunction [J]. J. At. Mol. Phys., 2026, 43: 042001 (in Chinese) [丁柯兵,黄欣,杨志红. CrSSe/GeC异质结的光学性能与应变诱导类型转变研究 [J]. 原子与分子物理学报, 2026, 43(4): 042001] |
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| CrSSe/GeC异质结的光学性能与应变诱导类型转变研究 |
| Optical Properties and Strain-Induced Type Transition of CrSSe/GeC Heterojunction |
| 摘要点击 526 全文点击 224 投稿时间：2025-03-25 修订日期：2025-04-16 |
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| DOI编号
10.19855/j.1000-0364.2026.042001 |
| 中文关键词
应变调控 CrSSe/GeC II型异质结 第一性原理计算 |
| 英文关键词
Strain modulation CrSSe/GeC Type-II heterojunction First-principles calculation |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 基于第一性原理计算方法，系统研究了CrSSe/GeC异质结的结构稳定性、电子结构及光学性质，并深入探讨了双轴应变对其性能的调控机制。研究结果表明，CrSSe/GeC异质结具有优异的热力学和动力学稳定性，其0.83 eV的直接带隙特性与type-II能带排列结构，为光生载流子的高效分离提供了有利条件。该异质结在可见光至近红外光范围内展现出优异的光吸收性能，吸收系数可达105 cm-1。通过施加双轴应变，能够有效调控异质结的带隙值和光吸收能力，当拉伸应变超过4%时，异质结从II型转变为I型。这种基于应变调控实现异质结类型转变的特性，为多功能器件的设计开辟了新的研究方向，表明CrSSe/GeC异质结在光电领域具有广泛的应用潜力。 |
| 英文摘要
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| Based on first-principles calculations, this study systematically investigates the structural stability, electronic properties, and optical performance of the CrSSe/GeC heterostructure, and thoroughly explores the regulation mechanism of biaxial strain on its properties. The results demonstrate that the CrSSe/GeC heterostructure exhibits excellent thermodynamic and kinetic stability. Its direct bandgap characteristic of 0.83 eV and type-II band alignment provide favorable conditions for the efficient separation of photogenerated carriers. The heterostructure shows outstanding optical absorption performance in the visible to infrared range, with an absorption coefficient reaching up to 105 cm-1. By applying biaxial strain, the bandgap and optical absorption properties of the heterostructure can be effectively regulated. Notably, when the tensile strain exceeds 4%, the heterostructure transitions from type-II to type-I. This strain-induced transition in heterostructure type opens up new research directions for the design of multifunctional devices, highlighting the broad application potential of the CrSSe/GeC heterostructure in the field of optoelectronics. |
