边/界面原子结合能改变对非π键型二维层状半导体材料能隙影响机制

Due to their excellent electronic, optical and mechanical properties, two-dimensional layered materials are expected as semiconductor materials to fabricate the new generation of thinner and faster electronic components or transistors. To achieve this goal, it is of importance to understand the bandgap variation in the micro/nanometer regime induced by the quantum confinement effect. In this project, the influence of the atomic cohesive energy at the edge/interface on the bandgap of non-π bond type two-dimensional layered semiconductor materials will be investigated, and a simple bandgap theory free of adjustable parameters will be established. The investigation will be carried out with Group V (phosphorene and arsenene) and transitional metal dichalcogenides (molybdenum disulfide and diselenide tungsten) from the edge/interface bonding state perspective. With the help from the computer simulation on their band structures, the way to adjust their bandgaps will be clarified.

二维层状结构材料因其优异的电学、光学和机械性能而被期待作为半导体材料用于研制厚度更薄、导电速度更快的新一代电子元件或电晶体。为实现该目标，需要理解微/纳尺度下由量子限域效应引致的能隙变化机制。本项目从边/界面原子键合状态角度出发，以V族如砷烯和锑烯及过渡金属硫化物如二硫化钼和二硒化钨等非π键型二维层状半导体材料为主要研究对象，探讨边/界原子结合能改变对能隙的影响机制，建立简明且无自由参数的能隙理论解析模型。同时，借助计算机模拟手段对能带结构的分析，阐明如何实现对能隙的调控。

二维层状结构材料因其优异的电学、光学和机械性能而被期待作为半导体材料用于研制厚度更薄、导电速度更快的新一代电子元件或电晶体。为实现该目标，需要理解微/纳尺度下由量子限域效应引致的能隙变化机制。本项目从边/界面原子键合状态角度出发，以V族(磷烯和砷烯等)、III-VI族(硫化镓和硒化铟等)和过渡金属硫化物(二硫化钼和二硒化钨等)非π键型二维层状半导体材料为主要研究对象，探讨边/界原子结合能改变对能隙的影响机制，建立简明且无自由参数的能隙理论解析模型。同时，借助计算机模拟手段对能带结构的分析，从原子和电子层级揭示探讨维数、边界有序或无序性、边界饱和、基体或衬底材料的种类等对能隙变化的影响，阐明如何实现对能隙的调控。本工作将为未来二维半导体材料在纳/微电子学领域中的应用和设计提供依据。

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