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GeS 2单层已成功制备, 为了进一步扩展其应用范围以及发现新的物理特性, 我们构建扶手椅型GeS 2纳米带 (AGeS 2NR) 模型, 并采用不同浓度的H或O原子进行边缘修饰, 且对其结构稳定性、电子特性、载流子迁移率以及物理场调控效应进行深入研究. 研究表明边修饰纳米带具有良好的能量与热稳定性. 裸边纳米带是无磁半导体, 而边修饰能改变AGeS 2NR的带隙, 使其成为宽带隙或窄带隙半导体, 或金属, 这与边缘态消除或部分消除或产生杂化能带有关, 所以边缘修饰调控扩展了纳米带在电子器件及光学器件领域的应用范围. 此外, 计算发现载流子迁移率对边缘修饰十分敏感, 可以调节纳米带载流子迁移率 (电子、空穴) 的差异达到1个数量级, 同时产生载流子极化达到1个数量级. 研究还表明半导体性纳米带在较大的应变范围内具有保持电子相不变的鲁棒性, 对于保持相关器件电子输运的稳定性是有益的. 绝大部分半导体性纳米带在较高的外电场作用下, 都具有保持半导体特性不变的稳定性, 但带隙随电场增大而明显变小. 总之, 本研究为理解GeS 2纳米带特性并研发相关器件提供了理论分析及参考.GeS 2monolayers have been successfully prepared in this work. To further expand their applications and discover new physical properties, we construct armchair-type GeS 2nanoribbons (AGeS 2NR) and use different concentrations of H and O atoms for the edge modificationand their structural stabilities, electronic properties, carrier mobilities, and physical field modulation effects are studied in depth. The results show that the edge-modified nanoribbon has a higher energy and thermal stability. The bare edge nanoribbon is a nonmagnetic semiconductor, while the edge modification can change the bandgap of AGeS 2NR and make it a wide or narrowed bandgap semiconductor, or a metal, which is closely related to the elimination or partial elimination of the edge states or the creation of hybridization bands. Thus edge modification extends the application range of nanoribbons in the fields of electronic devices and optical devices. In addition, the carrier mobility is found to be very sensitive to the edge modification: the carriers’ (electrons’ and holes’) mobilities of nanoribbons can be adjusted to a difference of up to one order of magnitude, and the difference in carrier mobility polarization can be tuned to one order of magnitude. Strain effect studies reveal that the semiconducting nanoribbons are robust in keeping the electronic phase unchanged over a wide strain range, which is useful for maintaining the stability of the electron transport in the related device. Most of the semiconducting nanoribbons have the stability to keep the semiconducting properties unchanged under high external electric field, but the bandgap can be reduced significantly with the increase of the electric field. In short, this study provides a theoretical analysis and reference for understanding the property of GeS 2nanoribbons and developing related devices.
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Keywords:
- GeS2nanoribbons/
- edge modification/
- electronic properties/
- physical field modulation/
- crrier mobility
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Structure N0 N1 N2 N3 N4 N5 d1/Å 2.44 2.42 2.51 2.49 2.49 2.52 d2/Å 2.20 2.69 2.53 2.50 2.43 2.40 θ/(°) 146.64 170.49 175.89 166.77 176.11 179.07 Ef/(eV·Å–1) 0 –1.293 –1.735 –2.323 –2.704 –2.996 
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