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摘要在光、电信息产业快速发展，而能源却日趋短缺的 21世纪，人们迫不及待地寻求更少功耗的器件材料，更加高效的能源材料。低维材料，尤其是二维材料以其独特的物理性能而得到广泛关注。但是，随着对单层二维材料的研究逐步深入(从石墨烯到 h-BN， PG，以及之后的过渡金属二硫化物)等，人们发现单层二维材料总有它的缺陷。本着希望可以结合不同种二维材料的优质属性，许多科研工作开始转向基于二维材料的异质结的研究。本文的课题研究由 BC2N、B2C6N2和 ZrS2单层材料构成的范德华异质结的性能，主要是电子性质和光学性能。我们首先通过 MS7.0 构建异质结模型，然后采用基于密度泛函理论的VASP 的计算其能带结构，态密度，光吸收属性等，最后发现 BC2N/ZrS2、 B2C6N2/ZrS2异质结都是超小带隙结构，约 0.02eV，可能会限制它在光催化上的应用。但是由于异质结的导带电子和价带空穴分别处于材料的不同层上，这也许会带来在电子器件如电极等方面应用前景。而在光吸收方面，二者略有小差异，但是基本上的吸收范围在紫外和可见光区域，可以用于光吸收方面的应用，如太阳能电池，光探测器等。此外，本文还提出了一些异质结模型的结构假设。50000
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毕业论文关键词 ZrS2 BC2N B2C6N2 密度泛函理论 范德华异质结 光吸收
Title The study of the property of ZrS2-based van der Waals heterostructures
Abstract It is in the 21 century that optoelectronic and information industry develops rapidly while the energy is becoming less and less. So we are eager to explore new materials with less power consumption but high efficiency, this is why people turn their eyes to the low dimensional materials. However, with the study continues, which ranges from graphene to the transitional metal dichalcogenides, people find that each kind of material has its disadvantages. The scientists come up with the idea of combining two different materials by van der Waals force. They hope to take the advantages of different materials. The project of the article is to study on the properties of the ZrS2-based van der Waals heterostructures, including the electronic and optical properties. We use BC2N, B2C6N2 and ZrS2 to form the heterostructure by MS7.0, and we use the VASP to calculate its energy band, PDOS, optical property, etc. We find that both structures have a small band gap of 0.02eV. The light absorption ranges from ultraviolet to visible light with little difference, which means that it can be used as solar absorber. What’s more, we present some other heterostructure models.
Keywords ZrS2 BC2N B2C6N2 density functional theory van der Waals heterostructures light absorption
目次
1引言1
2理论基础.3
2.1密度泛函理论..3
2.1.1DFT基本理论.4
2.1.2广义梯度近似GGA.6
2.2相关软件.7
3模型构建与优化.8
3.1相关晶体结构..8
3.2建模与参数设置..10
4计算结果与分析..11
4.1计算方法..11
4.2BC2N/ZrS2异质结的结果与分析..12
4.2.1异质结的电子性质.12
4.2.2异质结的光学性质.13
4.3B2C6N2/ZrS2异质结的结果与分析..14
5更多异质结模型猜想15
5.1硅烯与黑磷简介..15
5.2模型猜想与构造..16
总结.18
致谢.19
参考文献..20