DFT investigation of the electronic and optical properties of hexagonal MX(2)/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application.
DFT investigation of the electronic and optical properties of hexagonal MX(2)/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures for photovoltaic solar cell application.
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作者：
具有TMD单层的Janus材料的货车德瓦耳斯异质结构被用于创建用于光伏太阳能电池应用的二维类纳米材料。它是提高光伏系统性能的潜在方法之一。两个不同的2D材料，Janus（ZrXO）和TMD（MX2）的单层堆叠在一起，形成异质结。基于密度泛函理论，研究了其结构、电学和光学性质。通过结合能、声子色散和从头算分子动力学计算，证实了MX 2/ZrXO（M = W，Mo，X = S，Se）货车德瓦耳斯异质结的良好堆积和稳定性.在系统的计算吸收光谱中可以看到标准激子峰，其对应于束缚的价带空穴和导带电子，以及涉及中间带隙电荷的激子峰。MX2/ZrXO货车德瓦耳斯异质结构是一种优良的光伏候选材料，其最大功率转换效率可达22%以上。此外，我们发现异质结构材料具有高吸收效率，这对于预期的光伏太阳能电池应用是有利的。利用太阳光，我们可以通过使用新型二维半导体材料直接产生可再生能源。其中绿色代表可再生能源，电网部分是太阳能电池板，两个结构都是半导体材料。
The van der Waals heterostructure of Janus materials with a TMD monolayer was used to create a two-dimensional class of nanomaterials for photovoltaic solar cell applications. It is one of the potential methods for enhancing the performance of photovoltaic systems. Two monolayers of different 2D materials, Janus (ZrXO) and TMDs (MX2), are stacked together to form the heterojunction. Based on density functional theory structural, electrical, and optical properties were investigated. The favorable stacking and stability of the MX2/ZrXO (M = W, Mo and X = S, Se) van der Waals heterostructures are confirmed through binding energies, phonon dispersion and ab initio molecular dynamics calculations. Standard excitonic peaks, which correspond to the bound valence-band hole and conduction-band electron, as well as excitonic peaks involving the mid-gap charges, can be seen in the system's computed absorption spectrum. MX2/ZrXO van der Waals heterostructures are excellent photovoltaic candidates with a maximum achived power conversion efficiency of above 22%. Furthermore, we discovered that the heterostructure materials have a high absorption efficiency which is good for the intended photovoltaic solar cell application. Using solar light we can directly generate renewable energies by using novel two-dimensional semiconductor materials. The green represents renewable energy, the grid part is a solar panel, and the two structures are semiconductor materials.
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