Antimonene has recently been theoretically predicted and experimentally demonstrated as a new type of two-dimensional (2D) material with high stability and promising potential for optoelectronic applications. However, it is still a significant and open issue to harvest electromagnetic wave radiation as much as possible and convert it into electricity via antimonene. Here, for the first time, we propose a van der Waals (vdW) stacking strategy of antimonene for thermophotovoltaic (TPV) cells, which could achieve radiation-to-electricity efficiency as high as 31%, exceeding the traditional TPV materials such as Ge and GaSb. The vdW bilayer and trilayer antimonenes with high thermodynamic stability were constructed according to density functional theory (DFT). Surprisingly, among them, the AC-stacking vdW bilayer antimonene exhibited a bandgap of 0.62 eV via Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) containing spin-orbital coupling (SOC), falling into the optimum range of the TPV requirement (0.35–0.75 eV). Such a decisive advantage enables the AC-stacking vdW bilayer antimonene to be a very promising material for high-efficient TPV cell, which has been evidenced by an energy conversion efficiency of 31% for the foremost designed vdW bilayer Sb/AC-based TPV. The concept reported here associated with the recent experimental progress on vdW multilayer antimonene could open the door of high-efficient TPV devices based on 2D materials.

锑已在理论上得到了预测，并在实验上被证明是一种新型的二维（2D）材料，具有很高的稳定性，并有望在光电子领域得到应用。但是，尽可能地收集电磁波辐射并通过锑将其转化为电能仍然是一个重大而开放的问题。在这里，我们首次提出了用于热光电（TPV）电池的锑的范德华（vdW）堆叠策略，该方法可以实现高达31％的辐射电效率，超过了传统的TPV材料（例如Ge）和GaSb。根据密度泛函理论（DFT）构造了具有高热力学稳定性的vdW双层和三层锑。令人惊讶的是，其中的AC堆叠vdW双层锑锭的带隙为0。通过包含自旋-轨道耦合（SOC）的Heyd-Scuseria-Ernzerhof混合功能（HSE06）达到62 eV，落入TPV要求的最佳范围（0.35-0.75 eV）。这种决定性的优势使AC堆叠vdW双层锑烯成为高效TPV电池非常有希望的材料，这已被最先设计的基于vdW双层Sb / AC的TPV的31％的能量转换效率所证明。此处报道的概念与最近在vdW多层锑中的实验进展有关的概念可以为基于2D材料的高效TPV设备打开大门。这种决定性的优势使AC堆叠vdW双层锑烯成为高效TPV电池非常有希望的材料，这已被最先设计的基于vdW双层Sb / AC的TPV的31％的能量转换效率所证明。此处报道的概念与最近在vdW多层锑中的实验进展有关的概念可以为基于2D材料的高效TPV设备打开大门。这种决定性的优势使AC堆叠vdW双层锑烯成为高效TPV电池非常有希望的材料，这已被最先设计的基于vdW双层Sb / AC的TPV的31％的能量转换效率所证明。此处报道的概念与最近在vdW多层锑中的实验进展有关的概念可以为基于2D材料的高效TPV设备打开大门。