随着光电半导体行业的发展，传统的光电半导体材料逐渐暴露出机械性能差、界面效应复杂等问题。不仅如此，传统的光电半导体材料由于体积和厚度限制，以及带隙通常由材料本身决定，不仅难以构建超薄柔性器件，而且难以通过结构调控改变光学特性，从而限制了其在柔性光电半导体器件领域的应用。因此，寻找更高性能、更小尺寸、可调性更高的光电半导体材料成为当前光电半导体行业的焦点问题。二维半导体材料具有较好的机械性能、带隙可调性、高比表面积以及量子限域效应。基于二维材料的范德瓦尔斯异质，以其独特的结构及其界面电子特性，能够有效提高载流子分离效率，延长载流子寿命。因此，基于范德瓦尔斯异质结构建的二维光电子器件有望表现出优异光电性能。单层BC₆N，作为一种新型碳基二维材料，以其优异的物理性质而被广泛关注。单层BC₆N适宜的禁带宽度（约1.9 eV），能够与大部分宽带隙二维材料组成可调控的范德瓦尔斯异质结。为了探究BC₆N基二维范德瓦尔斯异质结光电半导体器件的性能，本文使用第一性原理计算方法，研究了BC₆N/ZnO和BC₆N/MoSSe两种范德瓦尔斯异质结构的电子结构、光吸收率、光电转换及其应变调控的物理性质，研究结果有助于探索纳米光电半导体材料及预测新型二维材料在光电半导体器件领域的应用潜力。主要研究内容与结果如下：

（1）将单层BC₆N与单层ZnO堆叠，构建了一种新型BC₆N/ZnO范德瓦尔斯异质结。研究了BC₆N/ZnO异质结构在面内拉伸应变下的电子特性、光吸收率和光电转换效率。研究结果表明，单轴和双轴拉伸应变显著影响BC₆N/ZnO异质结的结构稳定性、电子结构、光吸收率和光电转换效率（PCE）。当拉伸应变大于10%时，BC₆N/ZnO异质结不再稳定。BC₆N/ZnO异质结的光吸收率强于单层BC₆N和ZnO，吸收峰会出现红移现象。BC₆N/ZnO异质结为I型直接带隙半导体，当拉伸应变达到10%时，它转变为II型间接带隙半导体。间接带隙的II型异质结有利于光生电子和空穴在不同层中聚集，增加光生电子和空穴的分离，能够显著提高BC₆N/ZnO的PCE。在10%的双轴应变和单轴应变下，BC₆N/ZnO异质结的PCE分别为22.5%和15.3%。

（2）将BC₆N单层与两面非对称的Janus MoSSe单层堆叠，形成两种不同的异质结构：BC₆N/SMoSe和BC₆N/SeMoS范德瓦尔斯异质结。基于BC₆N/SMoSe和BC₆N/SeMoS异质结构，设计了两种非对称电极的光电探测器。利用第一原理密度泛函理论和非平衡格林函数方法，研究了这两个异质结光电探测器的结构稳定性、电子性质、光学吸收率、光电流和偏振消光比。BC₆N/SMoSe和BC₆N/SeMoS异质结在动力学和热力学上都是稳定的，且分别具有II型和I型能带排列。与BC₆N和Janus MoSSe单层对比，范德瓦尔斯异质结构的形成显著提高了在可见光和紫外光区域的光吸收率。相较于BC₆N/SeMoS异质结，BC₆N/SMoSe异质结的吸收率峰曲线略有红移。基于BC₆N/SeMoS和BC₆N/SMoSe异质结所构建的光电探测器能够产生超高的最大光电流，且BC₆N/SMoSe和BC₆N/SeMoS异质结光电探测器的最大光电流明显高于BC₆N和Janus MoSSe单层光电探测器的最大光电流。BC₆N/SMoSe和BC₆N/SeMoS异质结光电探测器表现出较强的各向异性，沿armchair方向的光电流比沿zigzag方向的光电流更强。消光比也在armchair方向和zigzag方向上表现出各向异性，说明BC₆N/SMoSe和BC₆N/SeMoS光电探测器具有出色的偏振灵敏度。研究结果证明，具有不对称接触的BC₆N/Janus MoSSe异质结非常适合用来设计和制备先进的纳米光电器件。

（3）在BC₆N/Janus MoSSe范德瓦尔斯异质结的研究基础上，进一步探讨了双轴应变对BC₆N/Janus MoSSe异质结电子性质和光电转换效率的调控规律。研究发现，负双轴应变（–4%至–6%）可诱导BC₆N/SeMoS由I型直接带隙半导体转变为II型间接带隙半导体。层间内建电场的形成，显著提升载流子分离效率，BC₆N/SeMoS异质结的PCE在–6%应变下达到19.06%。而BC₆N/SMoSe异质结在正向应变（6%）下从II型间接带隙半导体转变为I型直接带隙半导体，展现出更广泛的能带可调性。两种BC₆N/Janus MoSSe异质结在应变下均有着较好的能带可调性，表现出较高且范围较广的光吸收率，并且不同的结构类型会表现出不同的PCE值。这些研究结果能够为BC₆N/Janus MoSSe异质结在光电器件领域的应用提供重要理论指导。

With the development of the optoelectronic semiconductor industry, traditional optoelectronic semiconductor materials are gradually exposed to problems such as poor mechanical properties and complex interfacial effects. Not only that, traditional optoelectronic semiconductor materials, due to the volume and thickness limitations, as well as the bandgap is usually determined by the material itself, it is not only difficult to build ultra-thin flexible devices, but also difficult to change the optical properties through structural tuning, thus limiting its application in the field of flexible optoelectronic semiconductor devices. Therefore, the search for higher performance, smaller size, and more tunable optoelectronic semiconductor materials has become the focus of the current optoelectronic semiconductor industry. Two-dimensional semiconductor materials have better mechanical properties, bandgap tunability, high surface-to-volume ratios, and quantum-limited domain effects. Van der Waals heterostructure based on 2D materials can effectively improve carrier separation efficiency and extend carrier lifetime with its unique structure and its interfacial electronic properties. Therefore, 2D optoelectronic devices built based on Van der Waals heterostructure are expected to exhibit excellent optoelectronic performance. Monolayer BC₆N, as a new type of BCN-based 2D material, has attracted much attention for its excellent physical properties. The suitable forbidden bandwidth (~1.9 eV) of monolayer BC₆N is capable of forming tunable van der Waals heterostructures with most wide bandgap 2D materials. In order to investigate the performance of BC₆N-based two-dimensional van der Waals heterostructure optoelectronic semiconductor devices, this paper investigates the electronic structure, light absorbance, photoelectric conversion, and the physical properties of strain modulation of two van der Waals heterostructures, namely, BC₆N/ZnO and BC₆N/MoSSe, by using first-principle calculations, and the results are helpful for exploring the nano optoelectronic semiconductor materials and predicting the performance of the new 2D materials in the field of optoelectronic semiconductor devices. The results of the research can help to explore the potential of nano-optoelectronic semiconductor materials and predict the application of new two-dimensional materials in optoelectronic semiconductor devices. The main research contents and results are as follows:

(1) A novel BC₆N/ZnO van der Waals heterostructure was constructed by stacking monolayer BC₆N with monolayer ZnO. The electronic properties, optical absorptivity and photoelectric conversion efficiency of the BC₆N/ZnO heterostructure under in-plane tensile strain were investigated. The results show that uniaxial and biaxial tensile strains significantly affect the structural stability, electronic structure, light absorbance and photoelectric conversion efficiency (PCE) of BC₆N/ZnO heterostructures. The BC₆N/ZnO heterostructure is no longer stable when the tensile strain is greater than 10%. The optical absorptivity of the BC₆N/ZnO heterostructure is stronger than that of the monolayer BC₆N and ZnO, and the absorptivity peak is red-shifted from the UV region to the vacuum UV region.The BC₆N/ZnO heterostructure is a type I direct bandgap semiconductor, which transforms into a type II indirect bandgap semiconductor when the tensile strain reaches 10%. The indirect bandgap type II heterostructure facilitates the aggregation of photogenerated electrons and holes in different layers, increases the separation of photogenerated electrons and holes, and is able to significantly improve the PCE of BC₆N/ZnO.At 10% biaxial and uniaxial strain, the PCE of the BC₆N/ZnO heterostructure is 22.5% and 15.3%, respectively.

(2) BC₆N monolayers were stacked with two-sided asymmetric Janus MoSSe monolayers to form two different heterostructures: the BC₆N/SMoSe and BC₆N/SeMoS van der Waals heterostructures. Based on the BC₆N/SMoSe and BC₆N/SeMoS heterostructures, photodetectors with two asymmetric electrodes were built. The structural stability, electronic properties, optical absorptivity, photocurrent, and extinction ratio of these two heterostructure photodetectors are investigated using first-principles density-functional theory and nonequilibrium Green's function methods.The BC₆N/SMoSe and BC₆N/SeMoS heterostructures are both kinetically and thermodynamically stable and have type II and type I energy band arrangements, respectively. The formation of van der Waals heterostructures significantly improves the optical absorptivity in the visible and UV regions compared to BC₆N and Janus MoSSe monolayers. Compared with the BC₆N/SeMoS heterostructure, the absorbance peak curve of the BC₆N/SMoSe heterostructure is slightly red-shifted. The photodetectors constructed based on BC₆N/SeMoS and BC₆N/SeMoSe heterostructures were able to produce ultra-high maximum photocurrents, and the maximum photocurrents of the BC₆N/SeMoSe and BC₆N/SeMoS heterostructure photodetectors were significantly higher than those of the BC₆N and Janus MoSSe single-layer photodetectors. The maximum photocurrents of BC₆N/SeMoSe and BC₆N/SeMoS heterostructure photodetectors exhibit strong anisotropy, with stronger photocurrents along the armchair direction than along the zigzag direction. The extinction ratios also exhibit anisotropy in the armchair and zigzag directions, indicating that the BC₆N/SMoSe and BC₆N/SeMoS photodetectors have excellent polarization sensitivity. The results demonstrate that BC₆N/Janus MoSSe heterostructures with asymmetric contacts are well suited for the design and preparation of advanced nanophotonic devices.

(3) Based on the study of BC₆N/Janus MoSSe van der Waals heterostructures, the modulation law of biaxial strain on the electronic properties and photoelectric conversion efficiency of BC₆N/Janus MoSSe heterostructures is further investigated. It is found that negative biaxial strain (-4% to -6%) induces the transformation of BC₆N/SeMoS from a type I direct bandgap semiconductor to a type II indirect bandgap semiconductor. The formation of interlayer built-in electric field significantly enhances the carrier separation efficiency, and the PCE of BC₆N/SeMoS heterostructure reaches 19.06% at -6% strain. And the BC₆N/SMoSe heterostructure transforms from a type II indirect bandgap semiconductor to a type I direct bandgap semiconductor under forward strain (6%), exhibiting a wider range of energy band tunability. Both BC₆N/Janus MoSSe heterostructures have better energy band tunability under strain, exhibit a higher and wider range of optical absorptivity, and show different PCE values for different structure types. These results can provide important theoretical guidance for the application of BC₆N/Janus MoSSe heterostructures in optoelectronic devices.

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