基于ZrS2的范德华异质结的性能研究
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
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