Xuewen Gao , Ying Wang , Qing Su , Nan Yang , Guili Liu , Guoying Zhang
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引用次数: 0
摘要
我们利用第一原理系统地研究了剪切形变下掺杂 O 原子对单层 MoS2 电子和光学特性的影响。结果表明,剪切形变降低了掺杂体系的结构稳定性。随着剪切形变的增加,掺杂体系的禁带宽度依次减小,而电导率却增加了。本征系统和掺杂系统的状态密度主要分别由 Mo 原子和 S 原子的 4d 和 3p 轨道贡献。对光学特性的分析表明,剪切形变增强了掺杂系统的静态介电常数,从而提高了结合电荷的能力。此外,所有掺杂体系的吸收峰和反射峰都出现在紫外区。与未发生剪切变形的掺杂系统相比,其余掺杂系统的吸收峰向高能量区域移动,从而提高了紫外线的利用率。在 16.7-17.3 eV 的能量范围内,所有掺杂体系的峰值能量损失都依次降低,这表明剪切形变可以减少能量损失。这些结果表明,剪切形变可以调节掺杂 O 的单层 MoS2 的光电特性,并为半导体器件的实际应用提供了理论基础。
Electronic and optical properties of doped monolayer MoS2 under shear deformation
The effect of O-atom doping on the electronic and optical properties of monolayer MoS2 under shear deformation has been systematically investigated using first principles. The results show that shear deformation reduces the structural stability of the doped system. The forbidden band width of the doped system decreases sequentially with increasing shear deformation, while conductivity increases. The density of states of both intrinsic and doped systems is primarily contributed by the 4d and 3p orbitals of the Mo and S atoms, respectively. Analysis of the optical properties reveals that shear deformation enhances the static permittivity of the doped systems, leading to an increased ability to bind charges. Additionally, absorption and reflection peaks of all doped systems occur in the ultraviolet region. Compared to the doped system without shear deformation, absorption peaks of the remaining doped systems shift towards the high energy region, resulting in enhanced utilization of ultraviolet light. In the energy range of 16.7–17.3 eV, peak energy loss of all doped systems decreases sequentially, suggesting that shear deformation can reduce energy loss. These results demonstrate that shear deformation can modulate the optoelectronic properties of O-doped monolayer MoS2 and provide a theoretical foundation for practical applications in semiconductor devices.
期刊介绍:
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.